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Journal Articles

Implementation of energy and gradient for the TDDFT-approximate auxiliary function (aas) method

Yuchen Wang, Shana Havenridge, Christine M. Aikens

J. Chem. Phys. 161, 024101 (2024)

https://doi.org/10.1063/5.0213587

Published: July 2024

View article titled, Implementation of energy and gradient for the TDDFT-approximate auxiliary function (aas) method

Journal Articles

Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings

G. Medrano, E. Bainglass, O. Andreussi

J. Chem. Phys. 159, 054103 (2023)

https://doi.org/10.1063/5.0150298

Published: August 2023

View article titled, Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings

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 article titled, Expansion of multicenter Coulomb integrals in terms of two-center integrals

Journal Articles

Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections

József Csóka, Mihály Kállay

J. Chem. Phys. 154, 164114 (2021)

https://doi.org/10.1063/5.0041276

Published: April 2021

View article titled, Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections

Includes: Supplementary data

Journal Articles

Resolution of the identity approximation applied to PNOF correlation calculations

Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo

J. Chem. Phys. 154, 064102 (2021)

https://doi.org/10.1063/5.0036404

Published: February 2021

View article titled, Resolution of the identity approximation applied to PNOF correlation calculations

Journal Articles

Variational fitting of the Fock exchange potential with modified Cholesky decomposition

Jesús Naín Pedroza-Montero, Francisco Antonio Delesma, José Luis Morales, Patrizia Calaminici, Andreas M. Köster

J. Chem. Phys. 153, 134112 (2020)

https://doi.org/10.1063/5.0020084

Published: October 2020

View article titled, Variational fitting of the Fock exchange potential with modified Cholesky decomposition

Journal Articles

Resolution-of-the-identity second-order Møller–Plesset perturbation theory with complex basis functions: Benchmark calculations and applications to strong-field ionization of polyacenes

Mario Hernández Vera, Thomas-C. Jagau

J. Chem. Phys. 152, 174103 (2020)

https://doi.org/10.1063/5.0004843

Published: May 2020

View article titled, Resolution-of-the-identity second-order Møller–Plesset perturbation theory with complex basis functions: Benchmark calculations and applications to strong-field ionization of polyacenes

Includes: Supplementary data

Journal Articles

Calculation of the EPR g-tensor from auxiliary density functional theory

Bernardo Zuniga-Gutierrez, Victor Medel-Juarez, Andres Varona, Henry Nicole González Ramírez, Roberto Flores-Moreno

J. Chem. Phys. 152, 014105 (2020)

https://doi.org/10.1063/1.5130174

Published: January 2020

View article titled, Calculation of the EPR g-tensor from auxiliary density functional theory

Includes: Supplementary data

Journal Articles

Multicomponent density functional theory with density fitting

Daniel Mejía-Rodríguez, Aurélien de la Lande

J. Chem. Phys. 150, 174115 (2019)

https://doi.org/10.1063/1.5078596

Published: May 2019

View article titled, Multicomponent density functional theory with density fitting

Includes: Supplementary data

Journal Articles

Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)

Peter Pinski, Frank Neese

J. Chem. Phys. 150, 164102 (2019)

https://doi.org/10.1063/1.5086544

Published: April 2019

View article titled, Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)

Includes: Supplementary data

Journal Articles

Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals

Gyula Samu, Mihály Kállay

J. Chem. Phys. 149, 124101 (2018)

https://doi.org/10.1063/1.5049529

Published: September 2018

View article titled, Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals

Includes: Supplementary data

Journal Articles

Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments

Dávid Mester, Péter R. Nagy, Mihály Kállay

J. Chem. Phys. 148, 094111 (2018)

https://doi.org/10.1063/1.5021832

Published: March 2018

View article titled, Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments

Includes: Supplementary data

Journal Articles

Communication: Quasi-robust local density fitting

David P. Tew

J. Chem. Phys. 148, 011102 (2018)

https://doi.org/10.1063/1.5013111

Published: January 2018

View article titled, Communication: Quasi-robust local density fitting

Journal Articles

Multivalent cation induced attraction of anionic polymers by like-charged pores

Sahin Buyukdagli, T. Ala-Nissila

J. Chem. Phys. 147, 144901 (2017)

https://doi.org/10.1063/1.4994018

Published: October 2017

View article titled, Multivalent cation induced attraction of anionic polymers by like-charged pores

Journal Articles

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

Pablo Baudin, Kasper Kristensen

J. Chem. Phys. 146, 214114 (2017)

https://doi.org/10.1063/1.4984820

Published: June 2017

View article titled, Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx)

Includes: Supplementary data

Journal Articles

Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions

Henry F. Schurkus, Arne Luenser, Christian Ochsenfeld

J. Chem. Phys. 146, 211106 (2017)

https://doi.org/10.1063/1.4985085

Published: June 2017

View article titled, Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions

Includes: Supplementary data

Journal Articles

Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform

Péter R. Nagy, Mihály Kállay

J. Chem. Phys. 146, 214106 (2017)

https://doi.org/10.1063/1.4984322

Published: June 2017

View article titled, Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform

Journal Articles

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

Dávid Mester, Péter R. Nagy, Mihály Kállay

J. Chem. Phys. 146, 194102 (2017)

https://doi.org/10.1063/1.4983277

Published: May 2017

View article titled, Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

Includes: Supplementary data

Journal Articles

Low scaling random-phase approximation electron correlation method including exchange interactions using localised orbitals

Andreas Heßelmann

J. Chem. Phys. 146, 174110 (2017)

https://doi.org/10.1063/1.4981817

Published: May 2017

View article titled, Low scaling random-phase approximation electron correlation method including exchange interactions using localised orbitals

Includes: Supplementary data

Journal Articles

Atomic-batched tensor decomposed two-electron repulsion integrals

Gunnar Schmitz, Niels Kristian Madsen, Ove Christiansen

J. Chem. Phys. 146, 134112 (2017)

https://doi.org/10.1063/1.4979571

Published: April 2017

View article titled, Atomic-batched tensor decomposed two-electron repulsion integrals

Includes: Supplementary data

NARROW

Topics

Implementation of energy and gradient for the TDDFT-approximate auxiliary function (aas) method

Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings

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

Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections

Resolution of the identity approximation applied to PNOF correlation calculations

Variational fitting of the Fock exchange potential with modified Cholesky decomposition

Resolution-of-the-identity second-order Møller–Plesset perturbation theory with complex basis functions: Benchmark calculations and applications to strong-field ionization of polyacenes

Calculation of the EPR g-tensor from auxiliary density functional theory

Multicomponent density functional theory with density fitting

Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)

Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals

Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments

Communication: Quasi-robust local density fitting

Multivalent cation induced attraction of anionic polymers by like-charged pores

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

Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions

Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform

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

Low scaling random-phase approximation electron correlation method including exchange interactions using localised orbitals

Atomic-batched tensor decomposed two-electron repulsion integrals

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