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Journal Articles

Path-filtering in path-integral simulations of open quantum systems using GFlowNets

Jeremy Lackman-Mincoff, Moksh Jain, Nikolay Malkin, Yoshua Bengio, Lena Simine
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144106 (2024)
https://doi.org/10.1063/5.0226408
Published: October 2024
View article titled, Path-filtering in path-integral simulations of open quantum systems using GFlowNets
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Journal Articles

DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables

Thorben Fröhlking, Valerio Rizzi, Simone Aureli, Francesco Luigi Gervasio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114102 (2024)
https://doi.org/10.1063/5.0226721
Published: September 2024
View article titled, DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables
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Journal Articles

A rotational/roto-translational constraint method for condensed matter

Jitai Yang, Ke Li, Jia Liu, Jia Nie, Hui Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054101 (2024)
https://doi.org/10.1063/5.0216913
Published: August 2024
View article titled, A rotational/roto-translational constraint method for condensed matter
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Journal Articles

Correcting implicit solvation at metal/water interfaces through the incorporation of competitive water adsorption

Kwanpyung Lee, J. R. Schmidt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 041103 (2024)
https://doi.org/10.1063/5.0222077
Published: July 2024
View article titled, Correcting implicit solvation at metal/water interfaces through the incorporation of competitive water adsorption
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Journal Articles

Neural canonical transformations for vibrational spectra of molecules

Qi Zhang, Rui-Si Wang, Lei Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024103 (2024)
https://doi.org/10.1063/5.0209255
Published: July 2024
View article titled, Neural canonical transformations for vibrational spectra of molecules
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Journal Articles

Comparative simulations of methanol steam reforming on PdZn alloy using kinetic Monte Carlo and mean-field microkinetic model

Yongjie Jiang, Yucheng Huang, Hui Guo, Hong Zhu, Zhao-Xu Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024701 (2024)
https://doi.org/10.1063/5.0206139
Published: July 2024
View article titled, Comparative simulations of methanol steam reforming on PdZn alloy using kinetic Monte Carlo and mean-field microkinetic model
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Journal Articles

High accuracy exponential decomposition of bath correlation functions for arbitrary and structured spectral densities: Emerging methodologies and new approaches

Hideaki Takahashi, Samuel Rudge, Christoph Kaspar, Michael Thoss, Raffaele Borrelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204105 (2024)
https://doi.org/10.1063/5.0209348
Published: May 2024
View article titled, High accuracy exponential decomposition of bath correlation functions for arbitrary and structured spectral densities: Emerging methodologies and new approaches
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Journal Articles

A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets

Editor’s Pick
Mads Greisen Højlund, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174119 (2024)
https://doi.org/10.1063/5.0203914
Published: May 2024
View article titled, A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets
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Includes: Supplementary data
Journal Articles

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

Qiming Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174116 (2024)
https://doi.org/10.1063/5.0200293
Published: May 2024
View article titled, The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques
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Journal Articles

A simple one-electron expression for electron rotational factors

Tian Qiu, Mansi Bhati, Zhen Tao, Xuezhi Bian, Jonathan Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124102 (2024)
https://doi.org/10.1063/5.0192083
Published: March 2024
View article titled, A simple one-electron expression for electron rotational factors
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Journal Articles

Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem

Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024105 (2024)
https://doi.org/10.1063/5.0186000
Published: January 2024
View article titled, Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem
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Includes: Supplementary data
Journal Articles

Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks

Ata Madanchi, Michael Kilgour, Frederik Zysk, Thomas D. Kühne, Lena Simine
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024101 (2024)
https://doi.org/10.1063/5.0174615
Published: January 2024
View article titled, Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks
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Journal Articles

Robust formulation of Wick’s theorem for computing matrix elements between Hartree–Fock–Bogoliubov wavefunctions

Editor’s Pick
Guo P. Chen, Gustavo E. Scuseria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 231102 (2023)
https://doi.org/10.1063/5.0156124
Published: June 2023
View article titled, Robust formulation of Wick’s theorem for computing matrix elements between Hartree–Fock–Bogoliubov wavefunctions
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Includes: Supplementary data
Journal Articles

Stable and scalable computation of state visitation probabilities in finite Markov chains

Daniel J. Sharpe, David J. Wales
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 211103 (2023)
https://doi.org/10.1063/5.0154772
Published: June 2023
View article titled, Stable and scalable computation of state visitation probabilities in finite Markov chains
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Journal Articles

General exponential basis set parametrization: Application to time-dependent bivariational wave functions

Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204104 (2023)
https://doi.org/10.1063/5.0152601
Published: May 2023
View article titled, General exponential basis set parametrization: Application to time-dependent bivariational wave functions
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Includes: Supplementary data
Journal Articles

Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation

M. A. Ambroise, F. Sacchetta, D. Graf, C. Ochsenfeld, A. Dreuw
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124121 (2023)
https://doi.org/10.1063/5.0139894
Published: March 2023
View article titled, Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation
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Includes: Supplementary data
Journal Articles

Regularized Bennett and Zwanzig free energy estimators

S. Decherchi, G. Ciccotti, A. Cavalli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124101 (2023)
https://doi.org/10.1063/5.0137837
Published: March 2023
View article titled, Regularized Bennett and Zwanzig free energy estimators
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Journal Articles

Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR)

Nataša Nadoveza, Ramón L. Panadés-Barrueta, Lei Shi, Fabien Gatti, Daniel Peláez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114109 (2023)
https://doi.org/10.1063/5.0139224
Published: March 2023
View article titled, Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR)
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Journal Articles

Solving response expressions in the ADC/ISR framework

Maximilian Scheurer, Antonia Papapostolou, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk R. Rehn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084105 (2023)
https://doi.org/10.1063/5.0139721
Published: February 2023
View article titled, Solving response expressions in the ADC/ISR framework
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Journal Articles

Data-driven construction of stochastic reduced dynamics encoded with non-Markovian features

Zhiyuan She, Pei Ge, Huan Lei
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034102 (2023)
https://doi.org/10.1063/5.0130033
Published: January 2023
View article titled, Data-driven construction of stochastic reduced dynamics encoded with non-Markovian features
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