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Journal Articles

Efficient and scalable electrostatics via spherical grids and treecode summation

Andrew C. Simmonett, Bernard R. Brooks, Thomas A. Darden

J. Chem. Phys. 162, 224101 (2025)

https://doi.org/10.1063/5.0264934

Published: June 2025

View articletitled, Efficient and scalable electrostatics via spherical grids and treecode summation

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

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

The Wigner localization of interacting electrons in a one-dimensional harmonic potential

Xabier Telleria-Allika, Miguel Escobar Azor, Grégoire François, Gian Luigi Bendazzoli, Jon M. Matxain, Xabier Lopez, Stefano Evangelisti, J. Arjan Berger

J. Chem. Phys. 157, 174107 (2022)

https://doi.org/10.1063/5.0112413

Published: November 2022

View articletitled, The Wigner localization of interacting electrons in a one-dimensional harmonic potential

Journal Articles

Gaussian product rule for two-electron wave functions

Goran Kovačević

J. Chem. Phys. 157, 084123 (2022)

https://doi.org/10.1063/5.0101387

Published: August 2022

View articletitled, Gaussian product rule for two-electron wave functions

Journal Articles

Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems

José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova

J. Chem. Phys. 154, 124116 (2021)

https://doi.org/10.1063/5.0046404

Published: March 2021

View articletitled, Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems

Includes: Supplementary data

Journal Articles

Analytical Hessians for Ewald and particle mesh Ewald electrostatics

Andrew C. Simmonett, Bernard R. Brooks

J. Chem. Phys. 154, 104101 (2021)

https://doi.org/10.1063/5.0044166

Published: March 2021

View articletitled, Analytical Hessians for Ewald and particle mesh Ewald electrostatics

Includes: Supplementary data

Journal Articles

A compression strategy for particle mesh Ewald theory

Andrew C. Simmonett, Bernard R. Brooks

J. Chem. Phys. 154, 054112 (2021)

https://doi.org/10.1063/5.0040966

Published: February 2021

View articletitled, A compression strategy for particle mesh Ewald theory

Journal Articles

Taming the fixed-node error in diffusion Monte Carlo via range separation

Anthony Scemama, Emmanuel Giner, Anouar Benali, Pierre-François Loos

J. Chem. Phys. 153, 174107 (2020)

https://doi.org/10.1063/5.0026324

Published: November 2020

View articletitled, Taming the fixed-node error in diffusion Monte Carlo via range separation

Includes: Supplementary data

Journal Articles

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

Ashutosh Kumar, Frank Neese, Edward F. Valeev

J. Chem. Phys. 153, 094105 (2020)

https://doi.org/10.1063/5.0012753

Published: September 2020

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

Includes: Supplementary data

Journal Articles

Extension and acceleration of relativistic density functional theory based on transformed density operator

Yasuhiro Ikabata, Takuro Oyama, Masao Hayami, Junji Seino, Hiromi Nakai

J. Chem. Phys. 150, 164104 (2019)

https://doi.org/10.1063/1.5090523

Published: April 2019

View articletitled, Extension and acceleration of relativistic density functional theory based on transformed density operator

Journal Articles

Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach

Emmanuel Giner, Barthélemy Pradines, Anthony Ferté, Roland Assaraf, Andreas Savin, Julien Toulouse

J. Chem. Phys. 149, 194301 (2018)

https://doi.org/10.1063/1.5052714

Published: November 2018

View articletitled, Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach

Journal Articles

Large-scale relativistic complete active space self-consistent field with robust convergence

Ryan D. Reynolds, Takeshi Yanai, Toru Shiozaki

J. Chem. Phys. 149, 014106 (2018)

https://doi.org/10.1063/1.5036594

Published: July 2018

View articletitled, Large-scale relativistic complete active space self-consistent field with robust convergence

Includes: Supplementary data

Journal Articles

Short-range density functional correlation within the restricted active space CI method

David Casanova

J. Chem. Phys. 148, 124118 (2018)

https://doi.org/10.1063/1.5018895

Published: March 2018

View articletitled, Short-range density functional correlation within the restricted active space CI method

Includes: Supplementary data

Journal Articles

Lowering of the complexity of quantum chemistry methods by choice of representation

Narbe Mardirossian, James D. McClain, Garnet Kin-Lic Chan

J. Chem. Phys. 148, 044106 (2018)

https://doi.org/10.1063/1.5007779

Published: January 2018

View articletitled, Lowering of the complexity of quantum chemistry methods by choice of representation

Journal Articles

Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators

Travis H. Thompson, Christian Ochsenfeld

J. Chem. Phys. 147, 144101 (2017)

https://doi.org/10.1063/1.4994190

Published: October 2017

View articletitled, Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators

Journal Articles

Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations

Giuseppe M. J. Barca, Pierre-François Loos

J. Chem. Phys. 147, 024103 (2017)

https://doi.org/10.1063/1.4991733

Published: July 2017

View articletitled, Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations

Journal Articles

Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures

Matthias Beuerle, Jörg Kussmann, Christian Ochsenfeld

J. Chem. Phys. 146, 144108 (2017)

https://doi.org/10.1063/1.4978476

Published: April 2017

View articletitled, Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures

Includes: Supplementary data

Journal Articles

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Yang Min Wang, Christof Hättig, Simen Reine, Edward Valeev, Thomas Kjærgaard, Kasper Kristensen

J. Chem. Phys. 144, 204112 (2016)

https://doi.org/10.1063/1.4951696

Published: May 2016

View articletitled, Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Includes: Supplementary data

Journal Articles

A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions

David S. Hollman, Henry F. Schaefer, Edward F. Valeev

J. Chem. Phys. 142, 154106 (2015)

https://doi.org/10.1063/1.4917519

Published: April 2015

View articletitled, A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions

Includes: Supplementary data

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Efficient and scalable electrostatics via spherical grids and treecode summation

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

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

The Wigner localization of interacting electrons in a one-dimensional harmonic potential

Gaussian product rule for two-electron wave functions

Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems

Analytical Hessians for Ewald and particle mesh Ewald electrostatics

A compression strategy for particle mesh Ewald theory

Taming the fixed-node error in diffusion Monte Carlo via range separation

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

Extension and acceleration of relativistic density functional theory based on transformed density operator

Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach

Large-scale relativistic complete active space self-consistent field with robust convergence

Short-range density functional correlation within the restricted active space CI method

Lowering of the complexity of quantum chemistry methods by choice of representation

Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators

Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations

Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions

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