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Journal Articles

Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution

Rei Oshima, Hiromi Nakai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014108 (2025)
https://doi.org/10.1063/5.0232518
Published: January 2025
View article titled, Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution
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Journal Articles

A Gauss–Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations

Viktor Klippenstein, Niklas Wolf, Nico F. A. van der Vegt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204115 (2024)
https://doi.org/10.1063/5.0203832
Published: May 2024
View article titled, A Gauss–Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations
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Journal Articles

The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree–Fock and Kohn-Sham-DFT

Linus Bjarne Dittmer, Andreas Dreuw
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134104 (2023)
https://doi.org/10.1063/5.0159737
Published: October 2023
View article titled, The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree–Fock and Kohn-Sham-DFT
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Journal Articles

An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization

Ulises A. Vergara-Beltran, Juan I. Rodríguez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124102 (2023)
https://doi.org/10.1063/5.0163900
Published: September 2023
View article titled, An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization
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Journal Articles

Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem

Suhail Haque, Abhijit Chatterjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104106 (2023)
https://doi.org/10.1063/5.0165182
Published: September 2023
View article titled, Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem
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Journal Articles

Mass-zero constrained dynamics for simulations based on orbital-free density functional theory

Editor’s Pick
A. Coretti, T. Baird, R. Vuilleumier, S. Bonella
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 214110 (2022)
https://doi.org/10.1063/5.0130117
Published: December 2022
View article titled, Mass-zero constrained dynamics for simulations based on orbital-free density functional theory
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Journal Articles

Direct calculation of the functional inverse of realistic interatomic potentials in field-theoretic simulations

Alexander Weyman, Vlasis G. Mavrantzas, Hans Christian Öttinger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 224115 (2022)
https://doi.org/10.1063/5.0090333
Published: June 2022
View article titled, Direct calculation of the functional inverse of realistic interatomic potentials in field-theoretic simulations
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Journal Articles

A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations

David A. Kreplin, Hans-Joachim Werner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214111 (2022)
https://doi.org/10.1063/5.0094292
Published: June 2022
View article titled, A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations
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Includes: Supplementary data
Journal Articles

Δ NO and the complexities of electron correlation in simple hydrogen clusters

Ismael A. Elayan, Rishabh Gupta, Joshua W. Hollett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094102 (2022)
https://doi.org/10.1063/5.0073227
Published: March 2022
View article titled, Δ NO and the complexities of electron correlation in simple hydrogen clusters
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Journal Articles

An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation

Julien Roulet, Jiří Vaníček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204109 (2021)
https://doi.org/10.1063/5.0071153
Published: November 2021
View article titled, An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation
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Includes: Supplementary data
Journal Articles

Variational coupled cluster for ground and excited states

Antoine Marie, Fábris Kossoski, Pierre-François Loos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 104105 (2021)
https://doi.org/10.1063/5.0060698
Published: September 2021
View article titled, Variational coupled cluster for ground and excited states
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Includes: Supplementary data
Journal Articles

Geometry optimization speedup through a geodesic approach to internal coordinates

Eric D. Hermes, Khachik Sargsyan, Habib N. Najm, Judit Zádor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 094105 (2021)
https://doi.org/10.1063/5.0060146
Published: September 2021
View article titled, Geometry optimization speedup through a geodesic approach to internal coordinates
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Includes: Supplementary data
Journal Articles

A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods

Benjamin Helmich-Paris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164104 (2021)
https://doi.org/10.1063/5.0040798
Published: April 2021
View article titled, A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods
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Includes: Supplementary data
Journal Articles

Iterative integral equation methods for structural coarse-graining

Marvin P. Bernhardt, Martin Hanke, Nico F. A. van der Vegt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 084118 (2021)
https://doi.org/10.1063/5.0038633
Published: February 2021
View article titled, Iterative integral equation methods for structural coarse-graining
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Journal Articles

SSIA: A sensitivity-supervised interlock algorithm for high-performance microkinetic solving

Jianfu Chen, Menglei Jia, Zhuangzhuang Lai, Peijun Hu, Haifeng Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 024108 (2021)
https://doi.org/10.1063/5.0032228
Published: January 2021
View article titled, SSIA: A sensitivity-supervised interlock algorithm for high-performance microkinetic solving
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Includes: Supplementary data
Journal Articles

Simulating sticky particles: A Monte Carlo method to sample a stratification

Miranda Holmes-Cerfon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 164112 (2020)
https://doi.org/10.1063/5.0019550
Published: October 2020
View article titled, Simulating sticky particles: A Monte Carlo method to sample a stratification
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Journal Articles

Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations

Eirik F. Kjønstad, Sarai D. Folkestad, Henrik Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 014104 (2020)
https://doi.org/10.1063/5.0010989
Published: July 2020
View article titled, Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations
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Includes: Supplementary data
Journal Articles

Heterogeneous dynamics of ionic liquids: A four-point time correlation function approach

Jiannan Liu, Jon A. L. Willcox, Hyung J. Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 193830 (2018)
https://doi.org/10.1063/1.5016501
Published: February 2018
View article titled, Heterogeneous dynamics of ionic liquids: A four-point time correlation function approach
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Includes: Supplementary data
Journal Articles

Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

Jolyon Aarons, Chris-Kriton Skylaris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 074107 (2018)
https://doi.org/10.1063/1.5001340
Published: February 2018
View article titled, Electronic annealing Fermi operator expansion for DFT calculations on metallic systems
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Journal Articles

Short-range second order screened exchange correction to RPA correlation energies

Matthias Beuerle, Christian Ochsenfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 204107 (2017)
https://doi.org/10.1063/1.4998647
Published: November 2017
View article titled, Short-range second order screened exchange correction to RPA correlation energies
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