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Journal Articles

Consistent density functional theory-based description of ion hydration through density-corrected many-body representations

Etienne Palos, Alessandro Caruso, Francesco Paesani

J. Chem. Phys. 159, 181101 (2023)

https://doi.org/10.1063/5.0174577

Published: November 2023

View article titled, Consistent density functional theory-based description of ion hydration through density-corrected many-body representations

Includes: Supplementary data

Journal Articles

Predicting the electronic density response of condensed-phase systems to electric field perturbations

Alan M. Lewis, Paolo Lazzaroni, Mariana Rossi

J. Chem. Phys. 159, 014103 (2023)

https://doi.org/10.1063/5.0154710

Published: July 2023

View article titled, Predicting the electronic density response of condensed-phase systems to electric field perturbations

Includes: Supplementary data

Journal Articles

Matsubara dynamics approximation for generalized multi-time correlation functions

Pablo E. Videla, Victor S. Batista

J. Chem. Phys. 158, 184104 (2023)

https://doi.org/10.1063/5.0146654

Published: May 2023

View article titled, Matsubara dynamics approximation for generalized multi-time correlation functions

Includes: Supplementary data

Journal Articles

Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation

Augustin Bussy, Ole Schütt, Jürg Hutter

J. Chem. Phys. 158, 164109 (2023)

https://doi.org/10.1063/5.0144493

Published: April 2023

View article titled, Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation

Includes: Supplementary data

Journal Articles

Ensuring thermodynamic consistency with invertible coarse-graining

Shriram Chennakesavalu, David J. Toomer, Grant M. Rotskoff

J. Chem. Phys. 158, 124126 (2023)

https://doi.org/10.1063/5.0141888

Published: March 2023

View article titled, Ensuring thermodynamic consistency with invertible coarse-graining

Journal Articles

A mapping approach to surface hopping

Jonathan R. Mannouch, Jeremy O. Richardson

J. Chem. Phys. 158, 104111 (2023)

https://doi.org/10.1063/5.0139734

Published: March 2023

View article titled, A mapping approach to surface hopping

Journal Articles

An exact imaginary-time path-integral phase-space formulation of multi-time correlation functions

Pablo E. Videla, Victor S. Batista

J. Chem. Phys. 158, 094101 (2023)

https://doi.org/10.1063/5.0137898

Published: March 2023

View article titled, An exact imaginary-time path-integral phase-space formulation of multi-time correlation functions

Includes: Supplementary data

Journal Articles

Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach

Benkun Hong (洪本坤), Tao Fang (方涛), Wei Li (李伟), Shuhua Li (黎书华)

J. Chem. Phys. 158, 044117 (2023)

https://doi.org/10.1063/5.0137072

Published: January 2023

View article titled, Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach

Includes: Supplementary data

Journal Articles

Improved torque estimator for condensed-phase quasicentroid molecular dynamics

George Trenins, Christopher Haggard, Stuart C. Althorpe

J. Chem. Phys. 157, 174108 (2022)

https://doi.org/10.1063/5.0129482

Published: November 2022

View article titled, Improved torque estimator for condensed-phase quasicentroid molecular dynamics

Journal Articles

Indirect learning and physically guided validation of interatomic potential models

Joe D. Morrow, Volker L. Deringer

J. Chem. Phys. 157, 104105 (2022)

https://doi.org/10.1063/5.0099929

Published: September 2022

View article titled, Indirect learning and physically guided validation of interatomic potential models

Includes: Supplementary data

Journal Articles

2D spectroscopies from condensed phase dynamics: Accessing third-order response properties from equilibrium multi-time correlation functions

Kenneth A. Jung, Thomas E. Markland

J. Chem. Phys. 157, 094111 (2022)

https://doi.org/10.1063/5.0107087

Published: September 2022

View article titled, 2D spectroscopies from condensed phase dynamics: Accessing third-order response properties from equilibrium multi-time correlation functions

Includes: Supplementary data

Journal Articles

OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics

Jianming Cui, Kristen A. Fichthorn

J. Chem. Phys. 156, 204107 (2022)

https://doi.org/10.1063/5.0088521

Published: May 2022

View article titled, OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics

Journal Articles

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

Huong T. L. Nguyen, David M. Huang

J. Chem. Phys. 156, 184118 (2022)

https://doi.org/10.1063/5.0085006

Published: May 2022

View article titled, Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

Includes: Supplementary data

Journal Articles

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Veronika Jurásková, Frederic Célerse, Ruben Laplaza, Clemence Corminboeuf

J. Chem. Phys. 156, 154112 (2022)

https://doi.org/10.1063/5.0085153

Published: April 2022

View article titled, Assessing the persistence of chalcogen bonds in solution with neural network potentials

Includes: Supplementary data

Journal Articles

Robust Δ SCF calculations with direct energy functional minimization methods and STEP for molecules and materials

Chandan Kumar, Sandra Luber

J. Chem. Phys. 156, 154104 (2022)

https://doi.org/10.1063/5.0075927

Published: April 2022

View article titled, Robust Δ SCF calculations with direct energy functional minimization methods and STEP for molecules and materials

Includes: Supplementary data

Journal Articles

Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration

Frederick Stein, Jürg Hutter

J. Chem. Phys. 156, 074107 (2022)

https://doi.org/10.1063/5.0082327

Published: February 2022

View article titled, Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration

Journal Articles

A partially linearized spin-mapping approach for simulating nonlinear optical spectra

Jonathan R. Mannouch, Jeremy O. Richardson

J. Chem. Phys. 156, 024108 (2022)

https://doi.org/10.1063/5.0077744

Published: January 2022

View article titled, A partially linearized spin-mapping approach for simulating nonlinear optical spectra

Includes: Supplementary data

Journal Articles

Electronic structure of the solvated benzene radical anion

Krystof Brezina, Vojtech Kostal, Pavel Jungwirth, Ondrej Marsalek

J. Chem. Phys. 156, 014501 (2022)

https://doi.org/10.1063/5.0076115

Published: January 2022

View article titled, Electronic structure of the solvated benzene radical anion

Includes: Supplementary data

Journal Articles

Particle dynamics in viscoelastic media: Effects of non-thermal white noise on barrier crossing rates

Binny J. Cherayil

J. Chem. Phys. 155, 244903 (2021)

https://doi.org/10.1063/5.0071206

Published: December 2021

View article titled, Particle dynamics in viscoelastic media: Effects of non-thermal white noise on barrier crossing rates

Journal Articles

Forecasting nonadiabatic dynamics using hybrid convolutional neural network/long short-term memory network

Daxin Wu, Zhubin Hu, Jiebo Li, Xiang Sun

J. Chem. Phys. 155, 224104 (2021)

https://doi.org/10.1063/5.0073689

Published: December 2021

View article titled, Forecasting nonadiabatic dynamics using hybrid convolutional neural network/long short-term memory network

NARROW

Topics

Consistent density functional theory-based description of ion hydration through density-corrected many-body representations

Predicting the electronic density response of condensed-phase systems to electric field perturbations

Matsubara dynamics approximation for generalized multi-time correlation functions

Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation

Ensuring thermodynamic consistency with invertible coarse-graining

A mapping approach to surface hopping

An exact imaginary-time path-integral phase-space formulation of multi-time correlation functions

Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach

Improved torque estimator for condensed-phase quasicentroid molecular dynamics

Indirect learning and physically guided validation of interatomic potential models

2D spectroscopies from condensed phase dynamics: Accessing third-order response properties from equilibrium multi-time correlation functions

OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Robust Δ SCF calculations with direct energy functional minimization methods and STEP for molecules and materials

Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration

A partially linearized spin-mapping approach for simulating nonlinear optical spectra

Electronic structure of the solvated benzene radical anion

Particle dynamics in viscoelastic media: Effects of non-thermal white noise on barrier crossing rates

Forecasting nonadiabatic dynamics using hybrid convolutional neural network/long short-term memory network

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