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Journal Articles

Scattering-based structural reconstruction by dimensional elevation

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Guan-Rong Huang, Chi-Huan Tung, Lionel Porcar, Yuya Shinohara, Changwoo Do, Wei-Ren Chen, Pengwen Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174102 (2025)
https://doi.org/10.1063/5.0257008
Published: May 2025
View articletitled, Scattering-based structural reconstruction by dimensional elevation
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Journal Articles

Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagators

Open Access
Patrick Gelß, Sebastian Matera, Rupert Klein, Burkhard Schmidt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154115 (2025)
https://doi.org/10.1063/5.0258904
Published: April 2025
View articletitled, Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagators
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Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation

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Aslı Ünal, Uğur Bozkaya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114108 (2024)
https://doi.org/10.1063/5.0223132
Published: September 2024
View articletitled, Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation
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Expanding density-correlation machine learning representations for anisotropic coarse-grained particles

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Arthur Lin, Kevin K. Huguenin-Dumittan, Yong-Cheol Cho, Jigyasa Nigam, Rose K. Cersonsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074112 (2024)
https://doi.org/10.1063/5.0210910
Published: August 2024
View articletitled, Expanding density-correlation machine learning representations for anisotropic coarse-grained particles
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Maximization of linear independence of basis function products

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Georgii N. Sizov, Vincent Lazeran, Llorenç Balada Gaggioli, Viktor N. Staroverov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234106 (2024)
https://doi.org/10.1063/5.0210971
Published: June 2024
View articletitled, Maximization of linear independence of basis function products
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Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints

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Abhijit Chatterjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204101 (2024)
https://doi.org/10.1063/5.0204813
Published: May 2024
View articletitled, Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints
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Includes: Supplementary data
Journal Articles

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

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Jean-Luc Fattebert, Christian F. A. Negre, Joshua Finkelstein, Jamaludin Mohd-Yusof, Daniel Osei-Kuffuor, Michael E. Wall, Yu Zhang, Nicolas Bock, Susan M. Mniszewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 122501 (2024)
https://doi.org/10.1063/5.0198797
Published: March 2024
View articletitled, Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels
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Journal Articles

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

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Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N. Talarico, Phillip W. K. Jensen, Stephan P. A. Sauer, Sonia Coriani, Stefan Knecht, Jacob Kongsted
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124114 (2024)
https://doi.org/10.1063/5.0190594
Published: March 2024
View articletitled, The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
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Journal Articles

Avoiding matrix exponentials for large transition rate matrices

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Pedro Pessoa, Max Schweiger, Steve Pressé
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094109 (2024)
https://doi.org/10.1063/5.0190527
Published: March 2024
View articletitled, Avoiding matrix exponentials for large transition rate matrices
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Includes: Supplementary data
Journal Articles

Positivity preserving density matrix minimization at finite temperatures via square root

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Jacob M. Leamer, William Dawson, Denys I. Bondar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074107 (2024)
https://doi.org/10.1063/5.0189864
Published: February 2024
View articletitled, Positivity preserving density matrix minimization at finite temperatures via square root
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Includes: Supplementary data
Journal Articles

Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach

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Hannes Hoppe, Uwe Manthe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034104 (2024)
https://doi.org/10.1063/5.0188748
Published: January 2024
View articletitled, Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach
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Journal Articles

A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals

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Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 231101 (2023)
https://doi.org/10.1063/5.0175956
Published: December 2023
View articletitled, A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
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Journal Articles

Ordered ground state configurations of the asymmetric Wigner bilayer system—Revisited with unsupervised learning

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Benedikt Hartl, Marek Mihalkovič, Ladislav Šamaj, Martial Mazars, Emmanuel Trizac, Gerhard Kahl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204112 (2023)
https://doi.org/10.1063/5.0166822
Published: November 2023
View articletitled, Ordered ground state configurations of the asymmetric Wigner bilayer system—Revisited with unsupervised learning
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Includes: Supplementary data
Journal Articles

Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm

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Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154109 (2023)
https://doi.org/10.1063/5.0166476
Published: October 2023
View articletitled, Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm
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Journal Articles

A spectrum adaptive kernel polynomial method

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Tyler Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114101 (2023)
https://doi.org/10.1063/5.0166678
Published: September 2023
View articletitled, A spectrum adaptive kernel polynomial method
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Journal Articles

Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction

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John Strahan, Spencer C. Guo, Chatipat Lorpaiboon, Aaron R. Dinner, Jonathan Weare
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014110 (2023)
https://doi.org/10.1063/5.0151309
Published: July 2023
View articletitled, Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction
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Journal Articles

A parallel, distributed memory implementation of the adaptive sampling configuration interaction method

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David B. Williams-Young, Norm M. Tubman, Carlos Mejuto-Zaera, Wibe A. de Jong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214109 (2023)
https://doi.org/10.1063/5.0148650
Published: June 2023
View articletitled, A parallel, distributed memory implementation of the adaptive sampling configuration interaction method
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Journal Articles

Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree

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Sangeeth Das Kallullathil, Tucker Carrington., Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214102 (2023)
https://doi.org/10.1063/5.0149832
Published: June 2023
View articletitled, Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree
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Journal Articles

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

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Buu Q. Pham, Laura Carrington, Ananta Tiwari, Sarom S. Leang, Melisa Alkan, Colleen Bertoni, Dipayan Datta, Tosaporn Sattasathuchana, Peng Xu, Mark S. Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164115 (2023)
https://doi.org/10.1063/5.0143424
Published: April 2023
View articletitled, Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method
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Journal Articles

Complexity reduction in density functional theory: Locality in space and energy

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William Dawson, Eisuke Kawashima, Laura E. Ratcliff, Muneaki Kamiya, Luigi Genovese, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164114 (2023)
https://doi.org/10.1063/5.0142652
Published: April 2023
View articletitled, Complexity reduction in density functional theory: Locality in space and energy
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Includes: Supplementary data