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Journal Articles

A spectrum adaptive kernel polynomial method

Tyler Chen

J. Chem. Phys. 159, 114101 (2023)

https://doi.org/10.1063/5.0166678

Published: September 2023

View article titled, A spectrum adaptive kernel polynomial method

Journal Articles

A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar

Luigi Bonati, Enrico Trizio, Andrea Rizzi, Michele Parrinello

J. Chem. Phys. 159, 014801 (2023)

https://doi.org/10.1063/5.0156343

Published: July 2023

View article titled, A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar

Journal Articles

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

John Strahan, Spencer C. Guo, Chatipat Lorpaiboon, Aaron R. Dinner, Jonathan Weare

J. Chem. Phys. 159, 014110 (2023)

https://doi.org/10.1063/5.0151309

Published: July 2023

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

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.

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

Journal Articles

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

David B. Williams-Young, Norm M. Tubman, Carlos Mejuto-Zaera, Wibe A. de Jong

J. Chem. Phys. 158, 214109 (2023)

https://doi.org/10.1063/5.0148650

Published: June 2023

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

Journal Articles

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

Buu Q. Pham, Laura Carrington, Ananta Tiwari, Sarom S. Leang, Melisa Alkan, Colleen Bertoni, Dipayan Datta, Tosaporn Sattasathuchana, Peng Xu, Mark S. Gordon

J. Chem. Phys. 158, 164115 (2023)

https://doi.org/10.1063/5.0143424

Published: April 2023

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

Journal Articles

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

William Dawson, Eisuke Kawashima, Laura E. Ratcliff, Muneaki Kamiya, Luigi Genovese, Takahito Nakajima

J. Chem. Phys. 158, 164114 (2023)

https://doi.org/10.1063/5.0142652

Published: April 2023

View article titled, Complexity reduction in density functional theory: Locality in space and energy

Includes: Supplementary data

Journal Articles

Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature

Jesse Simmons, Tucker Carrington, Jr.

J. Chem. Phys. 158, 144115 (2023)

https://doi.org/10.1063/5.0146703

Published: April 2023

View article titled, Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature

Journal Articles

On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin–Wigner perturbation theory

Zachary W. Windom, Rodney J. Bartlett

J. Chem. Phys. 158, 134107 (2023)

https://doi.org/10.1063/5.0139295

Published: April 2023

View article titled, On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin–Wigner perturbation theory

Includes: Supplementary data

Journal Articles

Multi-site reaction dynamics through multi-fragment density matrix embedding

Chenghan Li, Junjie Yang, Xing Zhang, Garnet Kin-Lic Chan

J. Chem. Phys. 158, 134105 (2023)

https://doi.org/10.1063/5.0142961

Published: April 2023

View article titled, Multi-site reaction dynamics through multi-fragment density matrix embedding

Includes: Supplementary data

Journal Articles

A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems

Dariia Yehorova, Joshua S. Kretchmer

J. Chem. Phys. 158, 131102 (2023)

https://doi.org/10.1063/5.0146973

Published: April 2023

View article titled, A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems

Includes: Supplementary data

Journal Articles

Toward an efficient implementation of internally contracted coupled-cluster methods

Joshua A. Black, Alexander Waigum, Robert G. Adam, K. R. Shamasundar, Andreas Köhn

J. Chem. Phys. 158, 134801 (2023)

https://doi.org/10.1063/5.0143214

Published: April 2023

View article titled, Toward an efficient implementation of internally contracted coupled-cluster methods

Includes: Supplementary data

Journal Articles

Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions

Xiao-Gang Wang, Tucker Carrington, Jr.

J. Chem. Phys. 158, 084107 (2023)

https://doi.org/10.1063/5.0139586

Published: February 2023

View article titled, Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions

Includes: Supplementary data

Journal Articles

Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

Christian F. A. Negre, Michael E. Wall, Anders M. N. Niklasson

J. Chem. Phys. 158, 074108 (2023)

https://doi.org/10.1063/5.0137119

Published: February 2023

View article titled, Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

Includes: Supplementary data

Journal Articles

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

Zhendong Li

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

Journal Articles

A truncated Davidson method for the efficient “chemically accurate” calculation of full configuration interaction wavefunctions without any large matrix diagonalization

Stephen J. Cotton

J. Chem. Phys. 157, 224105 (2022)

https://doi.org/10.1063/5.0115796

Published: December 2022

View article titled, A truncated Davidson method for the efficient “chemically accurate” calculation of full configuration interaction wavefunctions without any large matrix diagonalization

Journal Articles

Reliable emulation of complex functionals by active learning with error control

Xinyi Fang, Mengyang Gu, Jianzhong Wu

J. Chem. Phys. 157, 214109 (2022)

https://doi.org/10.1063/5.0121805

Published: December 2022

View article titled, Reliable emulation of complex functionals by active learning with error control

Includes: Supplementary data

Journal Articles

Radiative cooling of polyyne anions: C₄H⁻ and C₆H⁻

Boxing Zhu, James N. Bull, José E. Navarro Navarrete, Alice F. Schmidt-May, Henrik Cederquist, Henning T. Schmidt, Henning Zettergren, Mark H. Stockett

J. Chem. Phys. 157, 174308 (2022)

https://doi.org/10.1063/5.0111144

Published: November 2022

View article titled, Radiative cooling of polyyne anions: C4H− and C6H−

Includes: Supplementary data

Journal Articles

Numerical computation of the equilibrium-reduced density matrix for strongly coupled open quantum systems

Tyler Chen, Yu-Chen Cheng

J. Chem. Phys. 157, 064106 (2022)

https://doi.org/10.1063/5.0099761

Published: August 2022

View article titled, Numerical computation of the equilibrium-reduced density matrix for strongly coupled open quantum systems

Journal Articles

Computing time-periodic steady-state currents via the time evolution of tensor network states

Nils E. Strand, Hadrien Vroylandt, Todd R. Gingrich

J. Chem. Phys. 157, 054104 (2022)

https://doi.org/10.1063/5.0099741

Published: August 2022

View article titled, Computing time-periodic steady-state currents via the time evolution of tensor network states

NARROW

Topics

A spectrum adaptive kernel polynomial method

A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar

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

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

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

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

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

Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature

On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin–Wigner perturbation theory

Multi-site reaction dynamics through multi-fragment density matrix embedding

A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems

Toward an efficient implementation of internally contracted coupled-cluster methods

Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions

Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

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

A truncated Davidson method for the efficient “chemically accurate” calculation of full configuration interaction wavefunctions without any large matrix diagonalization

Reliable emulation of complex functionals by active learning with error control

Radiative cooling of polyyne anions: C₄H⁻ and C₆H⁻

Numerical computation of the equilibrium-reduced density matrix for strongly coupled open quantum systems

Computing time-periodic steady-state currents via the time evolution of tensor network states

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