Related references
Note: Only part of the references are listed.Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations
J. Emiliano Deustua et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
Soumen Ghosh et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Optimization of highly excited matrix product states with an application to vibrational spectroscopy
Alberto Baiardi et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Ultrafast ab Initio Quantum Chemistry Using Matrix Product States
Lars-Hendrik Frahm et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems
Elvira R. Sayfutyarova et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Large-Scale Quantum Dynamics with Matrix Product States
Alberto Baiardi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory
Abhishek Khedkar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Symmetry-Projected Jastrow Mean-Field Wave Function in Variational Monte Carlo
Ankit Mahajan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
A Density-Based Basis-Set Correction for Wave Function Theory
Pierre-Francois Loos et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Evaluation of full valence correlation energies and gradients
Paul M. Zimmerman et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
AUTOCAS: A Program for Fully Automated Multiconfigurational Calculations
Christopher J. Stein et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates
Soichiro Nishio et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Bootstrap Embedding for Molecules
Hong-Zhou Ye et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations
Zhendong Li et al.
NATURE CHEMISTRY (2019)
Multiset Matrix Product State Calculations Reveal Mobile Franck-Condon Excitations Under Strong Holstein-Type Coupling
Benedikt Kloss et al.
PHYSICAL REVIEW LETTERS (2019)
Time dependent adaptive configuration interaction applied to attosecond charge migration
Jeffrey B. Schriber et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Orbital Entanglement Analysis of Exchange-Coupled Systems
Christopher J. Stein et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
Zhendong Li et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method
Matthew R. Hermes et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes
Prachi Sharma et al.
CHEMICAL SCIENCE (2019)
Real-time time-dependent electronic structure theory
Joshua J. Goings et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Tangent space formulation of the Multi-Configuration Time-Dependent Hartree equations of motion: The projector-splitting algorithm revisited
Matteo Bonfanti et al.
CHEMICAL PHYSICS (2018)
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
Patrick Norman et al.
CHEMICAL REVIEWS (2018)
Ground states of linear rotor chains via the density matrix renormalization group
Dmitri Iouchtchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Lowering of the complexity of quantum chemistry methods by choice of representation
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group
Elvira R. Sayfutyarova et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Communication: An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces
Sheng Guo et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Perspective: Multireference coupled cluster theories of dynamical electron correlation
Francesco A. Evangelista
JOURNAL OF CHEMICAL PHYSICS (2018)
Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas
Hongjun Luo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory
Joseph M. Kasper et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
T3NS: Three-Legged Tree Tensor Network States
Klaas Gunst et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation
Stefano Battaglia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions
Ewa Pastorczak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces
Sheng Guo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Embedded Multireference Coupled Cluster Theory
David J. Coughtrie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction
Wei-Tao Peng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Electron Correlation from the Adiabatic Connection for Multireference Wave Functions
Katarzyna Pernal
PHYSICAL REVIEW LETTERS (2018)
JACOBI-DAVIDSON METHOD ON LOW-RANK MATRIX MANIFOLDS
M. V. Rakhuba et al.
SIAM JOURNAL ON SCIENTIFIC COMPUTING (2018)
Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature
Jiajun Ren et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
Janus J. Eriksen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature
Alec F. White et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Attosecond Pump-Probe Spectroscopy of Charge Dynamics in Tryptophan
Manuel Lara-Astias et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
A general approach for the calculation and characterization of x-ray absorption spectra
Simon P. Neville et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions
J. Emiliano Deustua et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach
Emmanuel Giner et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Matrix product state formulation of the multiconfiguration time-dependent Hartree theory
Yuki Kurashige
JOURNAL OF CHEMICAL PHYSICS (2018)
Quantum system partitioning at the single-particle level
Adrian H. Muhlbach et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states
Katarzyna Pernal
JOURNAL OF CHEMICAL PHYSICS (2018)
Fast semistochastic heat-bath configuration interaction
Junhao Li et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Improved Speed and Scaling in Orbital Space Variational Monte Carlo
Iliya Sabzeyari et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
A Combined Selected Configuration Interaction and Many-Body Treatment of Static and Dynamical Correlation in Oligoacenes
Jeffrey B. Schriber et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Site-occupation embedding theory using Bethe ansatz local density approximations
Bruno Senjean et al.
PHYSICAL REVIEW B (2018)
Exploring one-particle orbitals in large many-body localized systems
Benjamin Villalonga et al.
PHYSICAL REVIEW B (2018)
Time-dependent variational principle in matrix-product state manifolds: Pitfalls and potential
Benedikt Kloss et al.
PHYSICAL REVIEW B (2018)
Error estimates for extrapolations with matrix-product states
C. Hubig et al.
PHYSICAL REVIEW B (2018)
Dinuclear Iron(II) Spin-Crossover Compounds: A Theoretical Study
Quan Manh Phung et al.
CHEMISTRY-A EUROPEAN JOURNAL (2018)
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
Laura Gagliardi et al.
ACCOUNTS OF CHEMICAL RESEARCH (2017)
Local density approximation in site-occupation embedding theory
Bruno Senjean et al.
MOLECULAR PHYSICS (2017)
Self-adaptive tensor network states with multi-site correlators
Arseny Kovyrshin et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Incremental full configuration interaction
Paul M. Zimmerman
JOURNAL OF CHEMICAL PHYSICS (2017)
Driven similarity renormalization group: Third-order multireference perturbation theory
Chenyang Li et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes
Alexander Yu. Sokolov et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
Yann Garniron et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Time-Step Targeting Time-Dependent and Dynamical Density Matrix Renormalization Group Algorithms with ab lnitio Hamiltonians
Enrico Ronca et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
Leon Freitag et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems
Zhendong Lio et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
Sandeep Sharma et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians
Soumen Ghosh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals
Elvira R. Sayfutyarova et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics
Samuel M. Greene et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group
Yingjin Ma et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Cheap and Near Exact CASSCF with Large Active Spaces
James E. T. Smith et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
Sandeep Sharma et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Vibrational Density Matrix Renormalization Group
Alberto Baiardi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
Janus J. Eriksen et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Simulation of Near-Edge X-ray Absorption Fine Structure with Time Dependent Equation-of-Motion Coupled-Cluster Theory
Daniel R. Nascimento et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes
Shashi Bhushan Sinha et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Performance of Bootstrap Embedding for long-range interactions and 2D systems
Nathan Ricke et al.
MOLECULAR PHYSICS (2017)
Measuring multi-configurational character by orbital entanglement
Christopher J. Stein et al.
MOLECULAR PHYSICS (2017)
Obtaining highly excited eigenstates of the localized XX chain via DMRG-X
Trithep Devakul et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2017)
H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods
Geng Dong et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions
J. Emiliano Deustua et al.
PHYSICAL REVIEW LETTERS (2017)
Finding Matrix Product State Representations of Highly Excited Eigenstates of Many-Body Localized Hamiltonians
Xiongjie Yu et al.
PHYSICAL REVIEW LETTERS (2017)
Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics
Raffaele Borrelli et al.
SCIENTIFIC REPORTS (2017)
A general second order complete active space self-consistent-field solver for large-scale systems
Qiming Sun et al.
CHEMICAL PHYSICS LETTERS (2017)
Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes
Christopher J. Stein et al.
CHIMIA (2017)
Block product density matrix embedding theory for strongly correlated spin systems
Klaas Gunst et al.
PHYSICAL REVIEW B (2017)
Generic construction of efficient matrix product operators
C. Hubig et al.
PHYSICAL REVIEW B (2017)
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
Stefan Knecht et al.
CHIMIA (2016)
Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview
Julien Bloino et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)
Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Moller-Plesset perturbation theory
P. Bryan Changala et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions
Michael Roemelt et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Communication: Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures
Takashi Tsuchimochi et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Quasi-degenerate perturbation theory using matrix product states
Sandeep Sharma et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
A state interaction spin-orbit coupling density matrix renormalization group method
Elvira R. Sayfutyarova et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
Garnet Kin-Lic Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Spin-adapted matrix product states and operators
Sebastian Keller et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
A time-dependent formulation of multi-reference perturbation theory
Alexander Yu. Sokolov et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
Sebastian Wouters et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory
Kevin P. Hannon et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Bootstrap embedding: An internally consistent fragment-based method
Matthew Welborn et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
Jeffrey B. Schriber et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
Norm M. Tubman et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Calculating vibrational spectra of molecules using tensor train decomposition
Maxim Rakhubal et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Using an expanding nondirect product harmonic basis with an iterative eigensolver to compute vibrational energy levels with as many as seven atoms
James Brown et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
Sebastian Wouters et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Polarizable Embedding Density Matrix Renormalization Group
Erik D. Hedegard et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase
Simon J. Bennie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)
Sheng Guo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
The Delicate Balance of Static and Dynamic Electron Correlation
Christopher J. Stein et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Automated Selection of Active Orbital Spaces
Christopher J. Stein et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions
Stefan Knecht et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
Daniele Loco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory
Daniel R. Nascimento et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
Adam A. Holmes et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions
Libor Veis et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides
Pawel T. Panek et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
Meiyuan Guo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Fermionic Orbital Optimization in Tensor Network States
C. Krumnow et al.
PHYSICAL REVIEW LETTERS (2016)
Obtaining Highly Excited Eigenstates of Many-Body Localized Hamiltonians by the Density Matrix Renormalization Group Approach
Vedika Khemani et al.
PHYSICAL REVIEW LETTERS (2016)
PRECONDITIONED LOW-RANK RIEMANNIAN OPTIMIZATION FOR LINEAR SYSTEMS WITH TENSOR PRODUCT STRUCTURE
Daniel Kressner et al.
SIAM JOURNAL ON SCIENTIFIC COMPUTING (2016)
Gradient methods for variational optimization of projected entangled-pair states
Laurens Vanderstraeten et al.
PHYSICAL REVIEW B (2016)
Unifying time evolution and optimization with matrix product states
Jutho Haegeman et al.
PHYSICAL REVIEW B (2016)
Many-body localization and transition by density matrix renormalization group and exact diagonalization studies
S. P. Lim et al.
PHYSICAL REVIEW B (2016)
CHEMPS2: Improved DMRG-SCF routine and correlation functions
Sebastian Wouters et al.
COMPUTER PHYSICS COMMUNICATIONS (2015)
Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems
Matteo Piccardo et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Tensor product methods and entanglement optimization for ab initio quantum chemistry
Szilard Szalay et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer
Sandeep Sharma
JOURNAL OF CHEMICAL PHYSICS (2015)
An efficient matrix product operator representation of the quantum chemical Hamiltonian
Sebastian Keller et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
The ab-initio density matrix renormalization group in practice
Roberto Olivares-Amaya et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states
Sandeep Sharma et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Selection of active spaces for multiconfigurational wavefunctions
Sebastian Keller et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
Thomas Dresselhaus et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Density matrix renormalization group with efficient dynamical electron correlation through range separation
Erik Donovan Hedegard et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Orbital Optimization in the Active Space Decomposition Model
Inkoo Kim et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes
Weifeng Hu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Multireference Driven Similarity Renormalization Group: A SecondOrder Perturbative Analysis
Chenyang Li et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Embedded Mean-Field Theory
Mark E. Fornace et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Pruning the Hamiltonian Matrix in MULTIMODE: Test for C2H4 and Application to CH3NO2 Using a New Ab Initio Potential Energy Surface
Xiaohong Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation
Emmanuel Fromager
MOLECULAR PHYSICS (2015)
Time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple-active-space model for multielectron dynamics in intense laser fields
Takeshi Sato et al.
PHYSICAL REVIEW A (2015)
Time-evolving a matrix product state with long-ranged interactions
Michael P. Zaletel et al.
PHYSICAL REVIEW B (2015)
Measurement and laser control of attosecond charge migration in ionized iodoacetylene
P. M. Kraus et al.
SCIENCE (2015)
TIME INTEGRATION OF TENSOR TRAINS
Christian Lubich et al.
SIAM JOURNAL ON NUMERICAL ANALYSIS (2015)
Orbital entanglement in quantum chemistry
Katharina Boguslawski et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Density Matrix Renormalization Group for ab initio Calculations and Associated Dynamic Correlation Methods: A Review of Theory and Applications
Takeshi Yanai et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
New Algorithms for Iterative Matrix-Free Eigensolvers in Quantum Chemistry
Dmitry Zuev et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
A practical introduction to tensor networks: Matrix product states and projected entangled pair states
Roman Orus
ANNALS OF PHYSICS (2014)
Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes
Pawel T. Panek et al.
CHEMPHYSCHEM (2014)
Determining Factors for the Accuracy of DMRG in Chemistry
Sebastian E. Keller et al.
CHIMIA (2014)
Matrix product state applications for the ALPS project
Michele Dolfi et al.
COMPUTER PHYSICS COMMUNICATIONS (2014)
Computation of extreme eigenvalues in higher dimensions using block tensor train format
S. V. Dolgov et al.
COMPUTER PHYSICS COMMUNICATIONS (2014)
The density matrix renormalization group for ab initio quantum chemistry
Sebastian Wouters et al.
EUROPEAN PHYSICAL JOURNAL D (2014)
The multifacet graphically contracted function method. II. A general procedure for the parameterization of orthogonal matrices and its application to arc factors
Ron Shepard et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces
Matthew R. Hermes et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states
Naoki Nakatani et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Communication: Four-component density matrix renormalization group
Stefan Knecht et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group
Yuki Kurashige et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
The multifacet graphically contracted function method. I. Formulation and implementation
Ron Shepard et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential
Pascal Krause et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
A driven similarity renormalization group approach to quantum many-body problems
Francesco A. Evangelista
JOURNAL OF CHEMICAL PHYSICS (2014)
Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
Rahul V. Pinjari et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm
Shane M. Parker et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Criteria for first- and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical Van Vleck perturbation theory
Sergey V. Krasnoshchekov et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
Jason D. Goodpaster et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Multiconfiguration Pair-Density Functional Theory
Giovanni Li Manni et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Geometry of matrix product states: Metric, parallel transport, and curvature
Jutho Haegeman et al.
JOURNAL OF MATHEMATICAL PHYSICS (2014)
Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations
Jakub Chalupsky et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Multireference electron correlation methods with density matrix renormalisation group reference functions
Yuki Kurashige
MOLECULAR PHYSICS (2014)
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
Sandeep Sharma et al.
NATURE CHEMISTRY (2014)
Projector quantum Monte Carlo with matrix product states
Sebastian Wouters et al.
PHYSICAL REVIEW B (2014)
Density matrix embedding from broken symmetry lattice mean fields
Ireneusz W. Bulik et al.
PHYSICAL REVIEW B (2014)
Direct Solution of the Chemical Master Equation Using Quantized Tensor Trains
Vladimir Kazeev et al.
PLOS COMPUTATIONAL BIOLOGY (2014)
Born-Oppenheimer and Non-Born-Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians
Sergiy Bubin et al.
CHEMICAL REVIEWS (2013)
Communication: Active-space decomposition for molecular dimers
Shane M. Parker et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations
Qingyong Meng et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. I. Theory
S. Roemer et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran
Fengyi Liu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Orbital Entanglement in Bond-Formation Processes
Katharina Boguslawski et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory
Gerald Knizia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Area laws in a many-body localized state and its implications for topological order
Bela Bauer et al.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT (2013)
Ultrafast Charge Separation in Organic Photovoltaics Enhanced by Charge Delocalization and Vibronically Hot Exciton Dissociation
Hiroyuki Tamura et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Towards an exact description of electronic wavefunctions in real solids
George H. Booth et al.
NATURE (2013)
Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
Yuki Kurashige et al.
NATURE CHEMISTRY (2013)
Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields
Takeshi Sato et al.
PHYSICAL REVIEW A (2013)
Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods
Sebastian Wouters et al.
PHYSICAL REVIEW B (2013)
Local Conservation Laws and the Structure of the Many-Body Localized States
Maksym Serbyn et al.
PHYSICAL REVIEW LETTERS (2013)
State-specific multireference coupled-cluster theory
Andreas Koehn et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)
Meaning and magnitude of the reduced density matrix cumulants
Matthias Hanauer et al.
CHEMICAL PHYSICS (2012)
Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype
Dalal K. Kanan et al.
CHEMICAL PHYSICS LETTERS (2012)
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Trygve Helgaker et al.
CHEMICAL REVIEWS (2012)
On the importance of orbital localization in QC-DMRG calculations
Alexander O. Mitrushchenkov et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation
Edit Matyus et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations
Sebastian Wouters et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Canonical transcorrelated theory with projected Slater-type geminals
Takeshi Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
Sandeep Sharma et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Excitation energies from extended random phase approximation employed with approximate one- and two-electron reduced density matrices
Koushik Chatterjee et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies
Julien Bloino et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
Jason D. Goodpaster et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Projected Hartree-Fock theory
Carlos A. Jimenez-Hoyos et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
A Simple, Exact Density-Functional-Theory Embedding Scheme
Frederick R. Manby et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
Julien Bloino et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Entanglement Measures for Single- and Multireference Correlation Effects
Katharina Boguslawski et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
Sonia Coriani et al.
PHYSICAL REVIEW A (2012)
On manifolds of tensors of fixed TT-rank
Sebastian Holtz et al.
NUMERISCHE MATHEMATIK (2012)
Perfect sampling with unitary tensor networks
Andrew J. Ferris et al.
PHYSICAL REVIEW B (2012)
Variational Numerical Renormalization Group: Bridging the Gap between NRG and Density Matrix Renormalization Group
Iztok Pizorn et al.
PHYSICAL REVIEW LETTERS (2012)
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory
Gerald Knizia et al.
PHYSICAL REVIEW LETTERS (2012)
FAST SOLUTION OF PARABOLIC PROBLEMS IN THE TENSOR TRAIN/QUANTIZED TENSOR TRAIN FORMAT WITH INITIAL APPLICATION TO THE FOKKER-PLANCK EQUATION
S. V. Dolgov et al.
SIAM JOURNAL ON SCIENTIFIC COMPUTING (2012)
THE ALTERNATING LINEAR SCHEME FOR TENSOR OPTIMIZATION IN THE TENSOR TRAIN FORMAT
Sebastian Holtz et al.
SIAM JOURNAL ON SCIENTIFIC COMPUTING (2012)
Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method
Hans-Dieter Meyer
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Anharmonic molecular force fields
Attila G. Csaszar
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
The density-matrix renormalization group in the age of matrix product states
Ulrich Schollwoeck
ANNALS OF PHYSICS (2011)
The Density Matrix Renormalization Group in Quantum Chemistry
Garnet Kin-Lic Chan et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 62 (2011)
A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo
D. M. Cleland et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Multireference coupled-cluster theory: The easy way
Monika Musial et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Projected quasiparticle theory for molecular electronic structure
Gustavo E. Scuseria et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrodinger equation for C2H4
Gustavo Avila et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
Yuki Kurashige et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study
Vicenta Sauri et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation
Filippo Lipparini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
Kenneth Lopata et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Implementing global Abelian symmetries in projected entangled-pair state algorithms
B. Bauer et al.
PHYSICAL REVIEW B (2011)
Tensor network states and algorithms in the presence of a global U(1) symmetry
Sukhwinder Singh et al.
PHYSICAL REVIEW B (2011)
Affleck-Kennedy-Lieb-Tasaki State on a Honeycomb Lattice is a Universal Quantum Computational Resource
Tzu-Chieh Wei et al.
PHYSICAL REVIEW LETTERS (2011)
Time-Dependent Variational Principle for Quantum Lattices
Jutho Haegeman et al.
PHYSICAL REVIEW LETTERS (2011)
TENSOR-TRAIN DECOMPOSITION
I. V. Oseledets
SIAM JOURNAL ON SCIENTIFIC COMPUTING (2011)
Copper Corroles: the Question of Noninnocence
Kristine Pierloot et al.
INORGANIC CHEMISTRY (2010)
Variational transcorrelated method
Hongjun Luo
JOURNAL OF CHEMICAL PHYSICS (2010)
Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations
Wataru Mizukami et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Excited States in Solution through Polarizable Embedding
Jogvan Magnus Olsen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
New Formulation and Implementation of Vibrational Self-Consistent Field Theory
Mikkel B. Hansen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Multireference coupled-cluster Ansatz
Bogumil Jeziorski
MOLECULAR PHYSICS (2010)
Complete-graph tensor network states: a new fermionic wave function ansatz for molecules
Konrad H. Marti et al.
NEW JOURNAL OF PHYSICS (2010)
Tensor operators: Constructions and applications for long-range interaction systems
F. Froewis et al.
PHYSICAL REVIEW A (2010)
Simulating strongly correlated quantum systems with tree tensor networks
V. Murg et al.
PHYSICAL REVIEW B (2010)
Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation
Joel Yuen-Zhou et al.
PHYSICAL REVIEW LETTERS (2010)
QM/MM Methods for Biomolecular Systems
Hans Martin Senn et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Accelerating Convergence in Iterative Solution for Large-Scale Complete Active Space Self-Consistent-Field Calculations
Takeshi Yanai et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Quasienergy formulation of damped response theory
Kasper Kristensen et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Toward large scale vibrational configuration interaction calculations
Michael Neff et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Analytic response theory for the density matrix renormalization group
Jonathan J. Dorando et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Numerically exact quantum dynamics for indistinguishable particles: The multilayer multiconfiguration time-dependent Hartree theory in second quantization representation
Haobin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
George H. Booth et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Self-consistent-field calculations of core excited states
Nicholas A. Besley et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Approximating strongly correlated wave functions with correlator product states
Hitesh J. Changlani et al.
PHYSICAL REVIEW B (2009)
Minimally Entangled Typical Quantum States at Finite Temperature
Steven R. White
PHYSICAL REVIEW LETTERS (2009)
BREAKING THE CURSE OF DIMENSIONALITY, OR HOW TO USE SVD IN MANY DIMENSIONS
I. V. Oseledets et al.
SIAM JOURNAL ON SCIENTIFIC COMPUTING (2009)
Matrix product states, projected entangled pair states, and variational renormalization group methods for quantum spin systems
F. Verstraete et al.
ADVANCES IN PHYSICS (2008)
Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics
G. A. Worth et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2008)
On the spin and symmetry adaptation of the density matrix renormalization group method
Dominika Zgid et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters
Konrad H. Marti et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Orbital optimization in the density matrix renormalization group, with applications to polyenes and ß-carotene
Debashree Ghosh et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space
Dominika Zgid et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
Uwe Manthe
JOURNAL OF CHEMICAL PHYSICS (2008)
Correlation regions within a localized molecular orbital approach
Ricardo A. Mata et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
Andre Severo Pereira Gomes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Embedding a multideterminantal wave function in an orbital-free environment
Tomasz A. Wesolowski
PHYSICAL REVIEW A (2008)
Simulation of quantum many-body systems with strings of operators and Monte Carlo tensor contractions
Norbert Schuch et al.
PHYSICAL REVIEW LETTERS (2008)
Variational quantum Monte Carlo simulations with tensor-network states
A. W. Sandvik et al.
PHYSICAL REVIEW LETTERS (2007)
Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation
Hiromi Nakai
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)
From density-matrix renormalization group to matrix product states
Ian P. McCulloch
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT (2007)
Canonical transformation theory from extended normal ordering
Takeshi Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Targeted excited state algorithms
Jonathan J. Dorando et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Quasi-adiabatic continuation in gapped spin and fermion systems: Goldstone's theorem and flux periodicity
M. B. Hastings
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT (2007)
Localization of interacting fermions at high temperature
Vadim Oganesyan et al.
PHYSICAL REVIEW B (2007)
Variational study of hard-core bosons in a two-dimensional optical lattice using projected entangled pair states
V. Murg et al.
PHYSICAL REVIEW A (2007)
On the universality of the long-/short-range separation in multiconfigurational density-functional theory
Emmanuel Fromager et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
QM/MM: what have we learned, where are we, and where do we go from here?
Hai Lin et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
New perspectives on unitary coupled-cluster theory
Andrew G. Taube et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group
Johannes Hachmann et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Simulating molecular conductance using real-time density functional theory
Chiao-Lun Cheng et al.
PHYSICAL REVIEW B (2006)
Variational treatment of the Shastry-Sutherland antiferromagnet using projected entangled pair states
A. Isacsson et al.
PHYSICAL REVIEW E (2006)
Canonical transformation theory for multireference problems
Takeshi Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Adaptive time-dependent density-matrix renormalization-group technique for calculating the conductance of strongly correlated nanostructures
K. A. Al-Hassanieh et al.
PHYSICAL REVIEW B (2006)
Measuring orbital interaction using quantum information theory
J Rissler et al.
CHEMICAL PHYSICS (2006)
Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone
O Hino et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Relativistic DMRG calculations on the curve crossing of cesium hydride
G Moritz et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Time-step targeting methods for real-time dynamics using the density matrix renormalization group
AE Feiguin et al.
PHYSICAL REVIEW B (2005)
Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Energy and variance optimization of many-body wave functions
CJ Umrigar et al.
PHYSICAL REVIEW LETTERS (2005)
The multiconfiguration time-dependent Hartree-Fock method for quantum chemical calculations
M Nest et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Anharmonic vibrational properties by a fully automated second-order perturbative approach
V Barone
JOURNAL OF CHEMICAL PHYSICS (2005)
Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings
G Moritz et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
An algorithm for large scale density matrix renormalization group calculations
GKL Chan
JOURNAL OF CHEMICAL PHYSICS (2004)
A second quantization formulation of multimode dynamics
O Christiansen
JOURNAL OF CHEMICAL PHYSICS (2004)
Vibrational coupled cluster theory
O Christiansen
JOURNAL OF CHEMICAL PHYSICS (2004)
State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Efficient simulation of one-dimensional quantum many-body systems
G Vidal
PHYSICAL REVIEW LETTERS (2004)
Long-range-short-range separation of the electron-electron interaction in density-functional theory
J Toulouse et al.
PHYSICAL REVIEW A (2004)
The vibrations and tunnelling of malonaldehyde on a Moller-Plesset surface
DP Tew et al.
MOLECULAR PHYSICS (2004)
Convergence characteristics and effciency of mode-tracking calculations on pre-selected molecular vibrations
M Reiher et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
Quantum data compression, quantum information generation, and the density-matrix renormalization-group method -: art. no. 205118
Ö Legeza et al.
PHYSICAL REVIEW B (2004)
A spectroscopy oriented configuration interaction procedure
F Neese
JOURNAL OF CHEMICAL PHYSICS (2003)
Moller-Plesset perturbation theory for vibrational wave functions
O Christiansen
JOURNAL OF CHEMICAL PHYSICS (2003)
Quantum chemistry using the density matrix renormalization group II
AO Mitrushenkov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
QC-DMRG study of the ionic-neutral curve crossing of LiF
Ö Legeza et al.
MOLECULAR PHYSICS (2003)
MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules
JM Bowman et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2003)
Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrodinger equation for water
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Controlling the accuracy of the density-matrix renormalization-group method:: The dynamical block state selection approach -: art. no. 125114
O Legeza et al.
PHYSICAL REVIEW B (2003)
Optimizing the density-matrix renormalization group method using quantum information entropy
O Legeza et al.
PHYSICAL REVIEW B (2003)
Targeting specific eigenvectors and eigenvalues of a given Hamiltonian using arbitrary selection criteria
AR Tackett et al.
PHYSICAL REVIEW B (2002)
n-electron valence state perturbation theory:: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
New ideas for using contracted basis functions with a Lanczos eigensolver for computing vibrational spectra of molecules with four or more atoms
XG Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Calculation of anharmonic vibrational spectroscopy of small biological molecules
RB Gerber et al.
PHYSCHEMCOMM (2002)
Metal-ligand delocalization in magnetic orbitals of binuclear complexes
J Cabrero et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations
SP Webb et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Time-dependent density-matrix renormalization group: A systematic method for the study of quantum many-body out-of-equilibrium systems
MA Cazalilla et al.
PHYSICAL REVIEW LETTERS (2002)
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The non-Abelian density matrix renormalization group algorithm
IP McCulloch et al.
EUROPHYSICS LETTERS (2002)
Quantum chemistry using the density matrix renormalization group
AO Mitrushenkov et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A feasible transcorrelated method for treating electronic cusps using a frozen Gaussian geminal
S Ten-no
CHEMICAL PHYSICS LETTERS (2000)
The vibrations of H2O2, studied by multimode, with a large amplitude motion
S Carter et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Share Paper
