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Journal Articles

Efficient random phase approximation for diradicals

Reza G. Shirazi, Vladimir V. Rybkin, Michael Marthaler, Dmitry S. Golubev

J. Chem. Phys. 161, 114110 (2024)

https://doi.org/10.1063/5.0227556

Published: September 2024

View articletitled, Efficient random phase approximation for diradicals

Journal Articles

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

Andrey Asadchev, Edward F. Valeev

J. Chem. Phys. 160, 244109 (2024)

https://doi.org/10.1063/5.0217001

Published: June 2024

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

Journal Articles

The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques

Qiming Sun

J. Chem. Phys. 160, 174116 (2024)

https://doi.org/10.1063/5.0200293

Published: May 2024

View articletitled, The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques

Journal Articles

An ensemble of excited molecules collectively emits multiple-frequency real and virtual photons

Lorenz S. Cederbaum, Alexander I. Kuleff

J. Chem. Phys. 160, 064306 (2024)

https://doi.org/10.1063/5.0184737

Published: February 2024

View articletitled, An ensemble of excited molecules collectively emits multiple-frequency real and virtual photons

Journal Articles

Sampling the reciprocal Coulomb potential in finite anisotropic cells

Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd, Andreas Grüneis

J. Chem. Phys. 160, 051101 (2024)

https://doi.org/10.1063/5.0182729

Published: February 2024

View articletitled, Sampling the reciprocal Coulomb potential in finite anisotropic cells

Includes: Supplementary data

Journal Articles

Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework

Francisco A. Delesma, Moritz Leucke, Dorothea Golze, Patrick Rinke

J. Chem. Phys. 160, 024118 (2024)

https://doi.org/10.1063/5.0184406

Published: January 2024

View articletitled, Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework

Includes: Supplementary data

Journal Articles

Exchange correlation potentials from full configuration interaction in a Slater orbital basis

Soumi Tribedi, Duy-Khoi Dang, Bikash Kanungo, Vikram Gavini, Paul M. Zimmerman

J. Chem. Phys. 159, 054106 (2023)

https://doi.org/10.1063/5.0157942

Published: August 2023

View articletitled, Exchange correlation potentials from full configuration interaction in a Slater orbital basis

Includes: Supplementary data

Journal Articles

Unveiling controlling factors of the S₀/S₁ minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory

Takeshi Yoshikawa, Yasuhiro Ikabata, Hiromi Nakai, Kentaro Ogawa, Ken Sakata

J. Chem. Phys. 158, 204116 (2023)

https://doi.org/10.1063/5.0151492

Published: May 2023

View articletitled, Unveiling controlling factors of the S0/S1 minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory

Includes: Supplementary data

Journal Articles

Quantum–classical dynamics of vibration-induced autoionization in molecules

Kevin Issler, Roland Mitrić, Jens Petersen

J. Chem. Phys. 158, 034107 (2023)

https://doi.org/10.1063/5.0135392

Published: January 2023

View articletitled, Quantum–classical dynamics of vibration-induced autoionization in molecules

Journal Articles

Analytic gradients for local density fitting Hartree–Fock and Kohn–Sham methods

József Csóka, Mihály Kállay

J. Chem. Phys. 158, 024110 (2023)

https://doi.org/10.1063/5.0131683

Published: January 2023

View articletitled, Analytic gradients for local density fitting Hartree–Fock and Kohn–Sham methods

Includes: Supplementary data

Journal Articles

Expansion of multicenter Coulomb integrals in terms of two-center integrals

Goran Kovačević

J. Chem. Phys. 157, 184109 (2022)

https://doi.org/10.1063/5.0124647

Published: November 2022

View articletitled, Expansion of multicenter Coulomb integrals in terms of two-center integrals

Journal Articles

Efficient evaluation of the Breit operator in the Pauli spinor basis

Shichao Sun, Jordan Ehrman, Qiming Sun, Xiaosong Li

J. Chem. Phys. 157, 064112 (2022)

https://doi.org/10.1063/5.0098828

Published: August 2022

View articletitled, Efficient evaluation of the Breit operator in the Pauli spinor basis

Journal Articles

Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions

Hong-Zhou Ye, Timothy C. Berkelbach

J. Chem. Phys. 155, 124106 (2021)

https://doi.org/10.1063/5.0064151

Published: September 2021

View articletitled, Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions

Includes: Supplementary data

Journal Articles

A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods

Chenchen Song, Todd J. Martínez, Jeffrey B. Neaton

J. Chem. Phys. 155, 024108 (2021)

https://doi.org/10.1063/5.0055914

Published: July 2021

View articletitled, A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods

Includes: Supplementary data

Journal Articles

Comment on “A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions” [J. Chem. Phys. 142, 154106 (2015)]

Edward F. Valeev, Toru Shiozaki

J. Chem. Phys. 153, 097101 (2020)

https://doi.org/10.1063/5.0020567

Published: September 2020

View articletitled, Comment on “A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions” [J. Chem. Phys. 142, 154106 (2015)]

Journal Articles

A linear scaling hierarchical block low-rank representation of the electron repulsion integral tensor

Xin Xing, Hua Huang, Edmond Chow

J. Chem. Phys. 153, 084119 (2020)

https://doi.org/10.1063/5.0010732

Published: August 2020

View articletitled, A linear scaling hierarchical block low-rank representation of the electron repulsion integral tensor

Journal Articles

Unveiling controlling factors of the S_{/S₁ minimum energy conical intersection (2): Application to penalty function method}

Mayu Inamori, Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai

J. Chem. Phys. 152, 144108 (2020)

https://doi.org/10.1063/1.5142592

Published: April 2020

View articletitled, Unveiling controlling factors of the S/S1 minimum energy conical intersection (2): Application to penalty function method

Includes: Supplementary data

Journal Articles

Efficient computation of the second-Born self-energy using tensor-contraction operations

Riku Tuovinen, Fabio Covito, Michael A. Sentef

J. Chem. Phys. 151, 174110 (2019)

https://doi.org/10.1063/1.5121820

Published: November 2019

View articletitled, Efficient computation of the second-Born self-energy using tensor-contraction operations

Journal Articles

Multipole-based distance-dependent screening of Coulomb integrals

Andreas Irmler, Fabian Pauly

J. Chem. Phys. 151, 084111 (2019)

https://doi.org/10.1063/1.5111054

Published: August 2019

View articletitled, Multipole-based distance-dependent screening of Coulomb integrals

Journal Articles

Stochastic resolution of identity second-order Matsubara Green’s function theory

Tyler Y. Takeshita, Wenjie Dou, Daniel G. A. Smith, Wibe A. de Jong, Roi Baer, Daniel Neuhauser, Eran Rabani

J. Chem. Phys. 151, 044114 (2019)

https://doi.org/10.1063/1.5108840

Published: July 2019

View articletitled, Stochastic resolution of identity second-order Matsubara Green’s function theory

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Efficient random phase approximation for diradicals

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

The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques

An ensemble of excited molecules collectively emits multiple-frequency real and virtual photons

Sampling the reciprocal Coulomb potential in finite anisotropic cells

Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework

Exchange correlation potentials from full configuration interaction in a Slater orbital basis

Unveiling controlling factors of the S₀/S₁ minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory

Quantum–classical dynamics of vibration-induced autoionization in molecules

Analytic gradients for local density fitting Hartree–Fock and Kohn–Sham methods

Expansion of multicenter Coulomb integrals in terms of two-center integrals

Efficient evaluation of the Breit operator in the Pauli spinor basis

Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions

A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods

Comment on “A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions” [J. Chem. Phys. 142, 154106 (2015)]

A linear scaling hierarchical block low-rank representation of the electron repulsion integral tensor

Unveiling controlling factors of the S_{/S₁ minimum energy conical intersection (2): Application to penalty function method}

Efficient computation of the second-Born self-energy using tensor-contraction operations

Multipole-based distance-dependent screening of Coulomb integrals

Stochastic resolution of identity second-order Matsubara Green’s function theory

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