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Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

The Journal of chemical physics, 2016-01, Vol.144 (2), p.024109-024109

2016

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A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

The Journal of chemical physics, 2017-04, Vol.146 (16), p.164105-164105

2017

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Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

Journal of chemical theory and computation, 2011-01, Vol.7 (1), p.33-43

2011

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Explicitly Correlated R12/F12 Methods for Electronic Structure

Chemical reviews, 2012-01, Vol.112 (1), p.75-107

2012

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SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

The Journal of chemical physics, 2016-03, Vol.144 (9), p.094111-094111

2016

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Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Nature communications, 2023-04, Vol.14 (1), p.1952-1952, Article 1952

2023

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SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital

The Journal of chemical physics, 2023-03, Vol.158 (12), p.124120-124120

2023

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Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (51), p.10231-10244

2016

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Psi4: an open-source ab initio electronic structure program

Wiley interdisciplinary reviews. Computational molecular science, 2012-07, Vol.2 (4), p.556-565

2012

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Universal perturbative explicitly correlated basis set incompleteness correction

The Journal of chemical physics, 2009-11, Vol.131 (17), p.171103-171103-4

2009

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Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

The Journal of chemical physics, 2020-07, Vol.153 (4), p.044120-044120

2020

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Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors

Journal of the American Chemical Society, 2006-08, Vol.128 (30), p.9882-9886

2006

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Communication: Explicitly correlated formalism for second-order single-particle Green’s function

The Journal of chemical physics, 2017-09, Vol.147 (12), p.121101-121101

2017

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HEAT: High accuracy extrapolated ab initio thermochemistry

The Journal of chemical physics, 2004-12, Vol.121 (23), p.11599-11613

2004

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Variational formulation of perturbative explicitly-correlated coupled-cluster methods

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (23), p.3410-3420

2008

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Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y

Journal of chemical theory and computation, 2010-10, Vol.6 (10), p.3026-3038

2010

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(1,2-Diaminoethane-1,2-diyl)bis(N‑methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts

Journal of organic chemistry, 2015-10, Vol.80 (19), p.9570-9577

2015

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Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

The Journal of chemical physics, 2008-08, Vol.129 (7), p.071101-071101

2008

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Combining explicitly correlated R12 and Gaussian geminal electronic structure theories

The Journal of chemical physics, 2006-12, Vol.125 (24), p.244106-244106-10

Valeev, Edward F.

2006

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Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

The Journal of chemical physics, 2015-07, Vol.143 (3), p.034108-034108

2015

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Monte Carlo explicitly correlated second-order many-body perturbation theory

The Journal of chemical physics, 2016-10, Vol.145 (15), p.154115-154115

2016

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Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

The Journal of chemical physics, 2020-09, Vol.153 (9), p.094105-094105

2020

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Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field

The Journal of chemical physics, 2010-11, Vol.133 (17), p.174126-174126

2010

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3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

The Journal of chemical physics, 2024-06, Vol.160 (24)

2024

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High-Performance Evaluation of High Angular Momentum 4‑Center Gaussian Integrals on Modern Accelerated Processors

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-12, Vol.127 (51), p.10889-10895

2023

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Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

Explicitly Correlated R12/F12 Methods for Electronic Structure

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital

Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework

Psi4: an open-source ab initio electronic structure program

Universal perturbative explicitly correlated basis set incompleteness correction

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors

Communication: Explicitly correlated formalism for second-order single-particle Green’s function

HEAT: High accuracy extrapolated ab initio thermochemistry

Variational formulation of perturbative explicitly-correlated coupled-cluster methods

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y

(1,2-Diaminoethane-1,2-diyl)bis(N‑methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

Combining explicitly correlated R12 and Gaussian geminal electronic structure theories

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

Monte Carlo explicitly correlated second-order many-body perturbation theory

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

High-Performance Evaluation of High Angular Momentum 4‑Center Gaussian Integrals on Modern Accelerated Processors

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