Related references
Note: Only part of the references are listed.The time-dependent density matrix renormalisation group method
Haibo Ma et al.
MOLECULAR PHYSICS (2018)
Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method
Yao Yao et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene
Phillip S. Thomas et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results
Justin Z. Gong et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Externally-Contracted Multireference Configuration Interaction Method Using a DMRG Reference Wave Function
Zhen Luo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Error estimates for extrapolations with matrix-product states
C. Hubig et al.
PHYSICAL REVIEW B (2018)
Comparison of different eigensolvers for calculating vibrational spectra using low-rank, sum-of-product basis functions
Arnaud Leclerc et al.
MOLECULAR PHYSICS (2017)
Using monomer vibrational wavefunctions as contracted basis functions to compute rovibrational levels of an H2O-atom complex in full dimensionality
Xiao-Gang Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
σ-SCF: A direct energy-targeting method to mean-field excited states
Hong-Zhou Ye et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Perspective: Computing (ro-) vibrational spectra of molecules with more than four atoms
Tucker Carrington
JOURNAL OF CHEMICAL PHYSICS (2017)
A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems
Taras Petrenko et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Efficient Reconstruction of CAS-CI-Type Wave Functions for a DMRG State Using Quantum Information Theory and a Genetic Algorithm
Zhen Luo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra
A. Baiardi 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)
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)
Finding Matrix Product State Representations of Highly Excited Eigenstates of Many-Body Localized Hamiltonians
Xiongjie Yu et al.
PHYSICAL REVIEW LETTERS (2017)
Pruned bases that are compatible with iterative eigensolvers and general potentials: New results for CH3CN
Gustavo Avila et al.
CHEMICAL PHYSICS (2017)
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
Stefan Knecht et al.
CHIMIA (2016)
Calculated rotation-bending energy levels of CH5+ and a comparison with experiment
Xiao-Gang Wang 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)
Calculating vibrational spectra of molecules using tensor train decomposition
Maxim Rakhubal et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
An Efficient Variational Principle for the Direct Optimization of Excited States
Luning Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
Tensor product methods and entanglement optimization for ab initio quantum chemistry
Szilard Szalay et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
An efficient matrix product operator representation of the quantum chemical Hamiltonian
Sebastian Keller et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy
Bo Peng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
Patrick J. Lestrange et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
The PyPES Library of High Quality Semi-Global Potential Energy Surfaces
Marat Sibaev et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine=2,2′-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States
Hana Kvapilova et al.
JOURNAL OF PHYSICAL CHEMISTRY A (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)
Strictly single-site DMRG algorithm with subspace expansion
C. Hubig et al.
PHYSICAL REVIEW B (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)
Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes
Pawel T. Panek et al.
CHEMPHYSCHEM (2014)
The density matrix renormalization group for ab initio quantum chemistry
Sebastian Wouters et al.
EUROPEAN PHYSICAL JOURNAL D (2014)
Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates
Xiaolu Cheng et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Communication: He-tagged vibrational spectra of the SarGlyH+ and H+(H2O)2,3 ions: Quantifying tag effects in cryogenic ion vibrational predissociation (CIVP) spectroscopy
Christopher J. Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels
Thibault Delahaye et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Multireference electron correlation methods with density matrix renormalisation group reference functions
Yuki Kurashige
MOLECULAR PHYSICS (2014)
A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations
Qingyong Meng et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Solving the vibrational Schrodinger equation using bases pruned to include strongly coupled functions and compatible quadratures
Gustavo Avila 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)
Numerical-Analytic Implementation of the Higher-Order Canonical Van Vleck Perturbation Theory for the Interpretation of Medium-Sized Molecule Vibrational Spectra
Sergey V. Krasnoshchekov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Perfect sampling with unitary tensor networks
Andrew J. Ferris et al.
PHYSICAL REVIEW B (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)
Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT
Arseny Kovyrshin et al.
CHEMICAL PHYSICS (2011)
Construction of CASCI-type wave functions for very large active spaces
Katharina Boguslawski et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach
Markus Schroeder et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States
Wenkel Liang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
New electron correlation theories for transition metal chemistry
Konrad H. Marti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
TENSOR-TRAIN DECOMPOSITION
I. V. Oseledets
SIAM JOURNAL ON SCIENTIFIC COMPUTING (2011)
State-selective optimization of local excited electronic states in extended systems
Arseny Kovyrshin et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis
Yohann Scribano et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
The VCI-P code: an iterative variation-perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules
Philippe Carbonniere et al.
THEORETICAL CHEMISTRY ACCOUNTS (2010)
The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
Konrad Heinrich Marti et al.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2010)
Toward large scale vibrational configuration interaction calculations
Michael Neff et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Intensity tracking for theoretical infrared spectroscopy of large molecules
Sandra Luber 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)
On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules
Edit Matyus et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Automatic derivation and evaluation of vibrational coupled cluster theory equations
Peter Seidler et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: Convergence studies
Subrata Banik et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Vibrational energy levels of CH5+
Xiao-Gang Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
Andrew T. B. Gilbert et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Configuration selection as a route towards efficient vibrational configuration interaction calculations
Guntram Rauhut
JOURNAL OF CHEMICAL PHYSICS (2007)
Assessment of transition operator reference states in electron propagator calculations
Roberto Flores-Moreno et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
From density-matrix renormalization group to matrix product states
Ian P. McCulloch
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT (2007)
Targeted excited state algorithms
Jonathan J. Dorando et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Decomposition of density matrix renormalization group states into a Slater determinant basis
Gerrit Moritz et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Finding a needle in a haystack: direct determination of vibrational signatures in complex systems
Carmen Herrmann et al.
NEW JOURNAL OF CHEMISTRY (2007)
Infrared spectroscopy of proteins
Andreas Barth
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2007)
Elucidation of residue-level structure and dynamics of polypeptides via isotopp-edited infrared spectroscopy
SM Decatur
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Anharmonic vibrational properties by a fully automated second-order perturbative approach
V Barone
JOURNAL OF CHEMICAL PHYSICS (2005)
The density-matrix renormalization group
U Schollwock
REVIEWS OF MODERN PHYSICS (2005)
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)
A study of the mode-selective trans-cis isomerization in HONO using ab initio methodology
F Richter et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Large vibrational variational calculations using 'multimode' and an iterative diagonalization technique
NC Handy 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)
Moller-Plesset perturbation theory for vibrational wave functions
O Christiansen
JOURNAL OF CHEMICAL PHYSICS (2003)
MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules
JM Bowman et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2003)
A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes
M Reiher et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Targeting specific eigenvectors and eigenvalues of a given Hamiltonian using arbitrary selection criteria
AR Tackett et al.
PHYSICAL REVIEW B (2002)
Accelerating the calculation of energy levels and wave functions using an efficient preconditioner with the inexact spectral transform method
B Poirier et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The conformal 'bratwurst' maps and associated Faber polynomials
T Koch et al.
NUMERISCHE MATHEMATIK (2000)