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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

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

Journal Articles

Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment

Javier Garcia, Diego R. Alcoba, Alicia Torre, Luis Lain, Ofelia B. Oña, Gustavo E. Massaccesi

J. Chem. Phys. 161, 224112 (2024)

https://doi.org/10.1063/5.0242174

Published: December 2024

View article titled, Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment

Journal Articles

Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation

Liam J. Bond, Bas Gerritsen, Jiří Minář, Jeremy T. Young, Johannes Schachenmayer, Arghavan Safavi-Naini

J. Chem. Phys. 161, 184113 (2024)

https://doi.org/10.1063/5.0226268

Published: November 2024

View article titled, Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation

Journal Articles

A modified variational approach to noisy cell signaling

Ruobing Cai, Yueheng Lan

J. Chem. Phys. 161, 165103 (2024)

https://doi.org/10.1063/5.0231660

Published: October 2024

View article titled, A modified variational approach to noisy cell signaling

Journal Articles

Using nested tensor train contracted basis functions with group theoretical techniques to compute (ro)-vibrational spectra of molecules with non-Abelian groups

Michaël Rey, Tucker Carrington, Jr.

J. Chem. Phys. 161, 044102 (2024)

https://doi.org/10.1063/5.0219434

Published: July 2024

View article titled, Using nested tensor train contracted basis functions with group theoretical techniques to compute (ro)-vibrational spectra of molecules with non-Abelian groups

Includes: Supplementary data

Journal Articles

Neural canonical transformations for vibrational spectra of molecules

Qi Zhang, Rui-Si Wang, Lei Wang

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

Journal Articles

A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

Roman Ellerbrock, Hannes Hoppe, Uwe Manthe

J. Chem. Phys. 160, 224108 (2024)

https://doi.org/10.1063/5.0216977

Published: June 2024

View article titled, A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

Journal Articles

Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

Robert Wodraszka, Tucker Carrington, Jr.

J. Chem. Phys. 160, 214121 (2024)

https://doi.org/10.1063/5.0214557

Published: June 2024

View article titled, Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

Journal Articles

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

Mads Greisen Højlund, Ove Christiansen

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

Includes: Supplementary data

Journal Articles

A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme

Diego R. Alcoba, Ofelia B. Oña, Alicia Torre, Luis Lain, Guadalupe Sierra, Gustavo E. Massaccesi

J. Chem. Phys. 160, 164107 (2024)

https://doi.org/10.1063/5.0191857

Published: April 2024

View article titled, A variance-based optimization for determining ground and excited <em>N</em>-electron wave functions within the doubly occupied configuration interaction scheme

Includes: Supplementary data

Journal Articles

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

Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N. Talarico, Phillip W. K. Jensen, Stephan P. A. Sauer, Sonia Coriani, Stefan Knecht, Jacob Kongsted

J. Chem. Phys. 160, 124114 (2024)

https://doi.org/10.1063/5.0190594

Published: March 2024

View article titled, The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Journal Articles

Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model self-consistent field constraint spatial electron density

Naoki Negishi, Daisuke Yokogawa

J. Chem. Phys. 160, 114104 (2024)

https://doi.org/10.1063/5.0196876

Published: March 2024

View article titled, Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model self-consistent field constraint spatial electron density

Journal Articles

Reducing the time-step errors in diffusion Monte Carlo

Tyler A. Anderson, Manolo C. Per, C. J. Umrigar

J. Chem. Phys. 160, 104110 (2024)

https://doi.org/10.1063/5.0190346

Published: March 2024

View article titled, Reducing the time-step errors in diffusion Monte Carlo

Includes: Supplementary data

Journal Articles

GUGA-based MRCI approach with core-valence separation approximation (CVS) for the calculation of the core-excited states of molecules

Qi Song, Baoyuan Liu, Junfeng Wu, Wenli Zou, Yubin Wang, Bingbing Suo, Yibo Lei

J. Chem. Phys. 160, 094114 (2024)

https://doi.org/10.1063/5.0189443

Published: March 2024

View article titled, GUGA-based MRCI approach with core-valence separation approximation (CVS) for the calculation of the core-excited states of molecules

Includes: Supplementary data

Journal Articles

Finite temperature dynamics of the Holstein–Tavis–Cummings model

Erqin Hou, Kewei Sun, Maxim F. Gelin, Yang Zhao

J. Chem. Phys. 160, 084116 (2024)

https://doi.org/10.1063/5.0193471

Published: February 2024

View article titled, Finite temperature dynamics of the Holstein–Tavis–Cummings model

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

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

Includes: Supplementary data

Journal Articles

Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states

Anthony Ferté, Emmanuel Giner, Richard Taïeb, Stéphane Carniato

J. Chem. Phys. 159, 144104 (2023)

https://doi.org/10.1063/5.0159493

Published: October 2023

View article titled, Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states

Journal Articles

Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method

Adán Garros, Diego R. Alcoba, Pablo Capuzzi, Luis Lain, Alicia Torre, Ofelia B. Oña, Jorge Dukelsky

J. Chem. Phys. 159, 124107 (2023)

https://doi.org/10.1063/5.0168585

Published: September 2023

View article titled, Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method

Journal Articles

A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

Michaël Rey, Dominika Viglaska, Oleg Egorov, Andrei V. Nikitin

J. Chem. Phys. 159, 114103 (2023)

https://doi.org/10.1063/5.0166657

Published: September 2023

View article titled, A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

Includes: Supplementary data

Journal Articles

High-order geometric integrators for the variational Gaussian approximation

Roya Moghaddasi Fereidani, Jiří J. L. Vaníček

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

Includes: Supplementary data

NARROW

Topics

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

Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment

Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation

A modified variational approach to noisy cell signaling

Using nested tensor train contracted basis functions with group theoretical techniques to compute (ro)-vibrational spectra of molecules with non-Abelian groups

Neural canonical transformations for vibrational spectra of molecules

A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

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

A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme

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

Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model self-consistent field constraint spatial electron density

Reducing the time-step errors in diffusion Monte Carlo

GUGA-based MRCI approach with core-valence separation approximation (CVS) for the calculation of the core-excited states of molecules

Finite temperature dynamics of the Holstein–Tavis–Cummings model

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

Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states

Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method

A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

High-order geometric integrators for the variational Gaussian approximation

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