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Journal Articles

Variational principle to regularize machine-learned density functionals: The non-interacting kinetic-energy functional

Pablo del Mazo-Sevillano, Jan Hermann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194107 (2023)
https://doi.org/10.1063/5.0166432
Published: November 2023
View article titled, Variational principle to regularize machine-learned density functionals: The non-interacting kinetic-energy functional
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Includes: Supplementary data
Journal Articles

Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor

Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114121 (2023)
https://doi.org/10.1063/5.0163831
Published: September 2023
View article titled, Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor
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Journal Articles

High-order geometric integrators for the variational Gaussian approximation

Roya Moghaddasi Fereidani, Jiří J. L. Vaníček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094114 (2023)
https://doi.org/10.1063/5.0165489
Published: September 2023
View article titled, High-order geometric integrators for the variational Gaussian approximation
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Includes: Supplementary data
Journal Articles

Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods

Victor P. Vysotskiy, Magne Torbjörnsson, Hao Jiang, Ernst D. Larsson, Lili Cao, Ulf Ryde, Huanchen Zhai, Seunghoon Lee, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044106 (2023)
https://doi.org/10.1063/5.0152611
Published: July 2023
View article titled, Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)<sub>4</sub>H]<sup>−</sup> model employing state-of-the-art <em>ab initio</em> methods
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Includes: Supplementary data
Journal Articles

Gaussian functions with odd power of r produced by the free complement theory

Yusaku I. Kurokawa, Hiroshi Nakatsuji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024103 (2023)
https://doi.org/10.1063/5.0155105
Published: July 2023
View article titled, Gaussian functions with odd power of <em>r</em> produced by the free complement theory
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Journal Articles

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

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 article titled, Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree
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Journal Articles

Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules

Tobias Serwatka, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214103 (2023)
https://doi.org/10.1063/5.0154201
Published: June 2023
View article titled, Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules
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Journal Articles

Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations

Tsubasa Iino, Toru Shiozaki, Takeshi Yanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054107 (2023)
https://doi.org/10.1063/5.0130636
Published: February 2023
View article titled, Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations
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Includes: Supplementary data
Journal Articles

Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm

Zhendong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044119 (2023)
https://doi.org/10.1063/5.0127621
Published: January 2023
View article titled, Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm
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Journal Articles

Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods

Chad E. Hoyer, Lixin Lu, Hang Hu, Kirill D. Shumilov, Shichao Sun, Stefan Knecht, Xiaosong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044101 (2023)
https://doi.org/10.1063/5.0133741
Published: January 2023
View article titled, Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods
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Includes: Supplementary data
Journal Articles

Magnetic phases of spatially modulated spin-1 chains in Rydberg excitons: Classical and quantum simulations

Manas Sajjan, Hadiseh Alaeian, Sabre Kais
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224111 (2022)
https://doi.org/10.1063/5.0128283
Published: December 2022
View article titled, Magnetic phases of spatially modulated spin-1 chains in Rydberg excitons: Classical and quantum simulations
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Includes: Supplementary data
Journal Articles

Quantification of electron correlation for approximate quantum calculations

Shunyue Yuan, Yueqing Chang, Lucas K. Wagner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194101 (2022)
https://doi.org/10.1063/5.0119260
Published: November 2022
View article titled, Quantification of electron correlation for approximate quantum calculations
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Includes: Supplementary data
Journal Articles

A comparison between the one- and two-step spin–orbit coupling approaches based on the ab initio density matrix renormalization group

Huanchen Zhai, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164108 (2022)
https://doi.org/10.1063/5.0107805
Published: October 2022
View article titled, A comparison between the one- and two-step spin–orbit coupling approaches based on the <em>ab initio</em> density matrix renormalization group
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Includes: Supplementary data
Journal Articles

Extension of selected configuration interaction for transcorrelated methods

Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 134107 (2022)
https://doi.org/10.1063/5.0115524
Published: October 2022
View article titled, Extension of selected configuration interaction for transcorrelated methods
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Journal Articles

Importance-sampling FCIQMC: Solving weak sign-problem systems

Niklas Liebermann, Khaldoon Ghanem, Ali Alavi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124111 (2022)
https://doi.org/10.1063/5.0107317
Published: September 2022
View article titled, Importance-sampling FCIQMC: Solving weak sign-problem systems
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Journal Articles

Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?

Tomasz Adam Wesolowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 081102 (2022)
https://doi.org/10.1063/5.0101791
Published: August 2022
View article titled, Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?
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Journal Articles

Physics-informed graph neural networks enhance scalability of variational nonequilibrium optimal control

Jiawei Yan (闫嘉伟), Grant M. Rotskoff
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074101 (2022)
https://doi.org/10.1063/5.0095593
Published: August 2022
View article titled, Physics-informed graph neural networks enhance scalability of variational nonequilibrium optimal control
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Journal Articles

Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods

M. ten Brink, S. Gräber, M. Hopjan, D. Jansen, J. Stolpp, F. Heidrich-Meisner, P. E. Blöchl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 234109 (2022)
https://doi.org/10.1063/5.0092063
Published: June 2022
View article titled, Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods
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Journal Articles

Controlling energy conservation in quantum dynamics with independently moving basis functions: Application to multi-configuration Ehrenfest

Mina Asaad, Loïc Joubert-Doriol, Artur F. Izmaylov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204121 (2022)
https://doi.org/10.1063/5.0087797
Published: May 2022
View article titled, Controlling energy conservation in quantum dynamics with independently moving basis functions: Application to multi-configuration Ehrenfest
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Journal Articles

Coupled cluster downfolding methods: The effect of double commutator terms on the accuracy of ground-state energies

Nicholas P. Bauman, Karol Kowalski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094106 (2022)
https://doi.org/10.1063/5.0076260
Published: March 2022
View article titled, Coupled cluster downfolding methods: The effect of double commutator terms on the accuracy of ground-state energies
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