Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

Edward G. Hohenstein; C. David Sherrill

doi:10.1063/1.3426316

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

The Journal of Chemical Physics ◽

10.1063/1.3426316 ◽

2010 ◽

Vol 132 (18) ◽

pp. 184111 ◽

Cited By ~ 186

Author(s):

Edward G. Hohenstein ◽

C. David Sherrill

Keyword(s):

Perturbation Theory ◽

Cholesky Decomposition ◽

Π Interactions ◽

Density Fitting

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Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation

Journal of Chemical Theory and Computation ◽

10.1021/ct500231c ◽

2014 ◽

Vol 10 (6) ◽

pp. 2371-2378 ◽

Cited By ~ 32

Author(s):

Uğur Bozkaya

Keyword(s):

Perturbation Theory ◽

Cholesky Decomposition ◽

Efficient Implementation ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Density Fitting ◽

Second Order Perturbation Theory

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Efficient Implementation of the Second-Order Quasidegenerate Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: Is It Possible To Use Hartree–Fock Orbitals for a Multiconfigurational Perturbation Theory?

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00378 ◽

2019 ◽

Vol 15 (8) ◽

pp. 4415-4429 ◽

Cited By ~ 5

Author(s):

Uğur Bozkaya

Keyword(s):

Perturbation Theory ◽

Cholesky Decomposition ◽

Efficient Implementation ◽

Second Order ◽

Hartree Fock ◽

Density Fitting

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Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.4732310 ◽

2012 ◽

Vol 137 (4) ◽

pp. 044103 ◽

Cited By ~ 142

Author(s):

Edward G. Hohenstein ◽

Robert M. Parrish ◽

Todd J. Martínez

Keyword(s):

Perturbation Theory ◽

Third Order ◽

Density Fitting ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Cation−π Interactions: Accurate Intermolecular Potential from Symmetry-Adapted Perturbation Theory

The Journal of Physical Chemistry B ◽

10.1021/jp403578r ◽

2013 ◽

Vol 117 (35) ◽

pp. 10093-10102 ◽

Cited By ~ 31

Author(s):

Kay Ansorg ◽

Maxim Tafipolsky ◽

Bernd Engels

Keyword(s):

Perturbation Theory ◽

Intermolecular Potential ◽

Π Interactions

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Asymmetric Density Fitting with Modified Cholesky Decomposition Applied to Second-Order Electron Propagator

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b01215 ◽

2020 ◽

Vol 16 (3) ◽

pp. 1597-1605

Author(s):

Juan Felipe Huan Lew-Yee ◽

Roberto Flores-Moreno ◽

José Luis Morales ◽

Jorge M. del Campo

Keyword(s):

Cholesky Decomposition ◽

Second Order ◽

Electron Propagator ◽

Modified Cholesky Decomposition ◽

Density Fitting

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Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00762 ◽

2015 ◽

Vol 11 (11) ◽

pp. 5242-5251 ◽

Cited By ~ 12

Author(s):

David B. Krisiloff ◽

Caroline M. Krauter ◽

Francis J. Ricci ◽

Emily A. Carter

Keyword(s):

Configuration Interaction ◽

Cholesky Decomposition ◽

Interaction Theory ◽

Density Fitting

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Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

The Journal of Chemical Physics ◽

10.1063/1.3656681 ◽

2011 ◽

Vol 135 (17) ◽

pp. 174107 ◽

Cited By ~ 117

Author(s):

Edward G. Hohenstein ◽

Robert M. Parrish ◽

C. David Sherrill ◽

Justin M. Turney ◽

Henry F. Schaefer

Keyword(s):

Perturbation Theory ◽

Laplace Transformation ◽

Large Scale ◽

Transformation Techniques ◽

Dna Intercalator ◽

Density Fitting ◽

Fundamental Forces

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Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies

The Journal of Chemical Physics ◽

10.1063/1.1824898 ◽

2005 ◽

Vol 122 (1) ◽

pp. 014103 ◽

Cited By ~ 456

Author(s):

A. Heßelmann ◽

G. Jansen ◽

M. Schütz

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Intermolecular Interaction ◽

Efficient Method ◽

Density Functional ◽

Interaction Energies ◽

Functional Theory ◽

Density Fitting ◽

Intermolecular Perturbation Theory

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Analytical energy gradients for second-order multireference perturbation theory using density fitting

The Journal of Chemical Physics ◽

10.1063/1.4793737 ◽

2013 ◽

Vol 138 (10) ◽

pp. 104104 ◽

Cited By ~ 61

Author(s):

Werner Győrffy ◽

Toru Shiozaki ◽

Gerald Knizia ◽

Hans-Joachim Werner

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Multireference Perturbation Theory ◽

Density Fitting

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Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller–Plesset Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00820 ◽

2019 ◽

Vol 16 (1) ◽

pp. 243-263 ◽

Cited By ~ 8

Author(s):

Joonho Lee ◽

Lin Lin ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Third Order ◽

Density Fitting ◽

Exact Exchange ◽

Moller Plesset ◽

Plesset Perturbation Theory

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