4.6 Review

Reduced-scaling coupled cluster response theory: Challenges and opportunities

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies

Achintya Kumar Dutta et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

A nearlinear scaling equation of motion coupled cluster method for ionized states

Achintya Kumar Dutta et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory

Masaaki Saitow et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes

Anthony Scemama et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response

Pradipta Kumar Samanta et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

PSI4NUMPY: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Daniel G. A. Smith et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

Optimized Pair Natural Orbitals for the Coupled Cluster Methods

Marjory C. Clement et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

The PNO-MP2 gradient and its application to molecular geometry optimisations

Marius S. Frank et al.

MOLECULAR PHYSICS (2017)

Article Chemistry, Physical

Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx)

Pablo Baudin et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

David Mester et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Robert M. Parrish et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory

Ashutosh Kumar et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Chemistry, Physical

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)

Article Chemistry, Physical

Natural transition orbitals for the calculation of correlation and excitation energies

Sebastian Hoefener et al.

CHEMICAL PHYSICS LETTERS (2017)

Article Chemistry, Physical

A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties

Harley R. McAlexander et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

Claudia Filippi et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

Achintya Kumar Dutta et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Towards a pair natural orbital coupled cluster method for excited states

Achintya Kumar Dutta et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Communication: Variation after response in quantum Monte Carlo

Eric Neuscamman

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Linked coupled cluster Monte Carlo

R. S. T. Franklin et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Accelerated Broadband Spectra Using Transition Dipole Decomposition and Pade Approximants

Adam Bruner et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

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)

Article Chemistry, Physical

Driven Liouville von Neumann Equation in Lindblad Form

Oded Hod et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

Article Chemistry, Physical

Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)

Martin Schuetz

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian

Filip Pawlowski et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

Robert E. Thomas et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Incremental evaluation of coupled cluster dipole polarizabilities

Joachim Friedrich et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Review Chemistry, Multidisciplinary

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

Andreas Dreuw et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2015)

Article Chemistry, Physical

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

Fabijan Pavosevic et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions

Tamar Zelovich et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Practical Schemes for Accurate Forces in Quantum Monte Carlo

S. Moroni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Linear-scaling and parallelisable algorithms for stochastic quantum chemistry

George H. Booth et al.

MOLECULAR PHYSICS (2014)

Article Chemistry, Physical

Efficient and accurate treatment of weak pairs in local CCSD(T) calculations

Oliver Masur et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies

Benjamin Helmich et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

An efficient and near linear scaling pair natural orbital based local coupled cluster method

Christoph Riplinger et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Review Chemistry, Multidisciplinary

Quantum Monte Carlo and Related Approaches

Brian M. Austin et al.

CHEMICAL REVIEWS (2012)

Review Chemistry, Multidisciplinary

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

Mark S. Gordon et al.

CHEMICAL REVIEWS (2012)

Review Chemistry, Multidisciplinary

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

Trygve Helgaker et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

Ab initio quantum dynamics using coupled-cluster

Simen Kvaal

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Plasmon resonances in linear noble-metal chains

Bin Gao et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

The orbital-specific-virtual local coupled cluster singles and doubles method

Jun Yang et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne

Emanuele Coccia et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question

Csaba Daday et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study

Deidre Cleland et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption

K. Lopata et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods

Dimitrios G. Liakos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Article Chemistry, Physical

Localized optimized orbitals, coupled cluster theory, and chiroptical response properties

Harley R. McAlexander et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals

Christine Krause et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Multidisciplinary Sciences

Application of compressed sensing to the simulation of atomic systems

Xavier Andrade et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)

Article Chemistry, Physical

Coupled-Cluster Calculations of Vibrational Raman Optical Activity Spectra

T. Daniel Crawford et al.

CHEMPHYSCHEM (2011)

Article Chemistry, Physical

Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics

Christian Huber et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Magnetic circular dichroism in real-time time-dependent density functional theory

K. -M. Lee et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

An incremental correlation approach to excited state energies based on natural transition/localized orbitals

Ricardo A. Mata et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Local explicitly correlated second-order Moller-Plesset perturbation theory with pair natural orbitals

David P. Tew et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Tensor factorizations of local second-order Moller-Plesset theory

Jun Yang et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Local pair natural orbitals for excited states

Benjamin Helmich et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties

Patrick Norman

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

Arie Landau et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Review Physics, Condensed Matter

Continuum variational and diffusion quantum Monte Carlo calculations

R. J. Needs et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2010)

Article Physics, Condensed Matter

Methods for calculating forces within quantum Monte Carlo simulations

A. Badinski et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2010)

Article Chemistry, Physical

Can incremental expansions cope with high-order coupled-cluster contributions?

Hermann Stoll

MOLECULAR PHYSICS (2010)

Article Chemistry, Physical

Active-space coupled-cluster methods

Piotr Piecuch

MOLECULAR PHYSICS (2010)

Article Chemistry, Physical

The coupled-cluster revolution

Rodney J. Bartlett

MOLECULAR PHYSICS (2010)

Article Physics, Multidisciplinary

Stochastic Coupled Cluster Theory

Alex J. W. Thom

PHYSICAL REVIEW LETTERS (2010)

Article Chemistry, Physical

A multistate local coupled cluster CC2 response method based on the Laplace transform

Danylo Kats et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

Local correlation calculations using standard and renormalized coupled-cluster approaches

Wei Li et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

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)

Article Chemistry, Physical

Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters

Joachim Friedrich et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Singlet-Triplet Transitions in Real-Time Time-Dependent Hartree-Fock/Density Functional Theory

Christine M. Isborn et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane

Andrew G. Taube et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Energy derivatives in quantum Monte Carlo involving the zero-variance property

A. Badinski et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Editorial Material Chemistry, Physical

Explicit-r(12) correlation methods and local correlation methods

Peter M. W. Gill et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Local correlation domains for coupled cluster theory: optical rotation and magnetic-field perturbations

Nicholas J. Russ et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Review Chemistry, Physical

The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra

T. Daniel Crawford et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Molecular response properties from explicitly time-dependent configuration interaction methods

Pascal Krause et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Electronic optical response of molecules in intense fields: Comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches

H. Bernhard Schlegel et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Optimization of quantum Monte Carlo wave functions by energy minimization

Julien Toulouse et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Local correlation methods with a natural localized molecular orbital basis

Ricardo A. Mata et al.

MOLECULAR PHYSICS (2007)

Article Materials Science, Multidisciplinary

Simulating molecular conductance using real-time density functional theory

Chiao-Lun Cheng et al.

PHYSICAL REVIEW B (2006)

Article Chemistry, Physical

Local CC2 electronic excitation energies for large molecules with density fitting

Danylo Kats et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Molecular conduction:: Do time-dependent simulations tell you more than the Landauer approach?

Cristian G. Sanchez et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Physics, Condensed Matter

Real-time, real-space implementation of the linear response time-dependent density-functional theory

K Yabana et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)

Review Physics, Condensed Matter

The quantum Monte Carlo method

M. D. Towler

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)

Article Chemistry, Physical

Coupled-cluster theory based upon the fragment molecular-orbital method

DG Fedorov et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Physics, Multidisciplinary

Computational complexity and fundamental limitations to fermionic quantum monte carlo simulations

M Troyer et al.

PHYSICAL REVIEW LETTERS (2005)

Article Chemistry, Multidisciplinary

Ab initio calculation of optical rotation in (P)-(+)-[4]triangulane

TD Crawford et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

Article Chemistry, Multidisciplinary

Frozen natural orbitals: Systematic basis set truncation for coupled-cluster theory

AG Taube et al.

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2005)

Article Chemistry, Physical

Ab initio study of the alternating current impedance of a molecular junction

R Baer et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Calculating expectations with time-dependent perturbations in quantum Monte Carlo

MH Kalos et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Origin invariant calculation of optical rotation without recourse to London orbitals

TB Pedersen et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Local correlation in coupled cluster calculations of molecular response properties

NJ Russ et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Real-time linear response for time-dependent density-functional theory

R Baer et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Divide-and-conquer local correlation approach to the correlation energy of large molecules

W Li et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Zero-variance zero-bias principle for observables in quantum Monte Carlo: Application to forces

R Assaraf et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Singular value decomposition approach for the approximate coupled-cluster method

T Kinoshita et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Reduced scaling in electronic structure calculations using Cholesky decompositions

H Koch et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Coupled-cluster calculations of optical rotation

K Ruud et al.

CHEMICAL PHYSICS LETTERS (2003)

Article Chemistry, Physical

Local treatment of electron excitations in the EOM-CCSD method

T Korona et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Ab initio electrical conductance of a molecular wire

R Baer et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)

Article Chemistry, Physical

Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals

M Schutz et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Analytic gradients for the coupled-cluster singles, doubles, and triples (CCSDT) model

J Gauss et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Physics, Multidisciplinary

Linear-scaling quantum Monte Carlo calculations

AJ Williamson et al.

PHYSICAL REVIEW LETTERS (2001)

Article Chemistry, Physical

A method for ab initio nonlinear electron-density evolution

R Baer et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Review Physics, Multidisciplinary

Quantum Monte Carlo simulations of solids

WMC Foulkes et al.

REVIEWS OF MODERN PHYSICS (2001)

Article Chemistry, Physical

Computing forces with quantum Monte Carlo

R Assaraf et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Materials Science, Multidisciplinary

Correlated sampling in quantum Monte Carlo: A route to forces

C Filippi et al.

PHYSICAL REVIEW B (2000)

Article Chemistry, Physical

Local perturbative triples correction (T) with linear cost scaling

M Schütz et al.

CHEMICAL PHYSICS LETTERS (2000)

Article Chemistry, Physical

NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

J Gauss et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)

Review Physics, Multidisciplinary

The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets

MH Beck et al.

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2000)