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Journal Articles

PluginPlay: Enabling exascale scientific software one module at a time

Ryan M. Richard, Kristopher Keipert, Jonathan Waldrop, Murat Keçeli, David Williams-Young, Raymond Bair, Jeffery Boschen, Zachery Crandall, Kevin Gasperich, Quazi Ishtiaque Mahmud, Ajay Panyala, Edward Valeev, Hubertus van Dam, Wibe A. de Jong, Theresa L. Windus

J. Chem. Phys. 158, 184801 (2023)

https://doi.org/10.1063/5.0147903

Published: May 2023

View article titled, PluginPlay: Enabling exascale scientific software one module at a time

Journal Articles

Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

Saeid Abedi, Mahdi Tarighi Ahmadpour, Samira Baninajarian, Hamideh Kahnouji, S. Javad Hashemifar, Zhong-Kang Han, Sergey V. Levchenko

J. Chem. Phys. 158, 184109 (2023)

https://doi.org/10.1063/5.0138775

Published: May 2023

View article titled, Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

Includes: Supplementary data

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

Geometry meta-optimization

Daniel Huang, Junwei Lucas Bao, Jean-Baptiste Tristan

J. Chem. Phys. 156, 134109 (2022)

https://doi.org/10.1063/5.0087165

Published: April 2022

View article titled, Geometry meta-optimization

Journal Articles

Quintic-scaling rank-reduced coupled cluster theory with single and double excitations

Michał Lesiuk

J. Chem. Phys. 156, 064103 (2022)

https://doi.org/10.1063/5.0071916

Published: February 2022

View article titled, Quintic-scaling rank-reduced coupled cluster theory with single and double excitations

Includes: Supplementary data

Journal Articles

MacroQC 1.0: An electronic structure theory software for large-scale applications

Uğur Bozkaya, Betül Ermiş, Yavuz Alagöz, Aslı Ünal, Ali Kaan Uyar

J. Chem. Phys. 156, 044801 (2022)

https://doi.org/10.1063/5.0077823

Published: January 2022

View article titled, M<sc>acro</sc>QC 1.0: An electronic structure theory software for large-scale applications

Journal Articles

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, Alexander G. Heide, Michael F. Herbst, Jan Hermann, Colton B. Hicks, Joshua T. Horton, Adrian G. Hurtado, Peter Kraus, Holger Kruse, Sebastian J. R. Lee, Jonathon P. Misiewicz, Levi N. Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B. Schriber, Andrew C. Simmonett, Johannes Steinmetzer, Jeffrey R. Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D. Chodera, Andreas Dreuw, Heather J. Kulik, Fang Liu, Todd J. Martínez, Devin A. Matthews, Henry F. Schaefer, III, Jiří Šponer, Justin M. Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A. King, John F. Stanton, Mark S. Gordon, Theresa L. Windus, C. David Sherrill, Lori A. Burns

J. Chem. Phys. 155, 204801 (2021)

https://doi.org/10.1063/5.0059356

Published: November 2021

View article titled, Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE<sc>ngine</sc>): Automation and interoperability among computational chemistry programs

Journal Articles

Chemical physics software

C. David Sherrill, David E. Manolopoulos, Todd J. Martínez, Michele Ceriotti, Angelos Michaelides

J. Chem. Phys. 155, 010401 (2021)

https://doi.org/10.1063/5.0059886

Published: July 2021

View article titled, Chemical physics software

Journal Articles

Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates

Robert A. Shaw, Anjay Manian, Igor Lyskov, Salvy P. Russo

J. Chem. Phys. 154, 084102 (2021)

https://doi.org/10.1063/5.0039532

Published: February 2021

View article titled, Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates

Includes: Supplementary data

Journal Articles

A compression strategy for particle mesh Ewald theory

Andrew C. Simmonett, Bernard R. Brooks

J. Chem. Phys. 154, 054112 (2021)

https://doi.org/10.1063/5.0040966

Published: February 2021

View article titled, A compression strategy for particle mesh Ewald theory

Journal Articles

Theoretical inspection of the spin-crossover [Fe(tzpy)₂(NCS)₂] complex on Au(100) surface

Carlos M. Palomino, Rocío Sánchez-de-Armas, Carmen J. Calzado

J. Chem. Phys. 154, 034701 (2021)

https://doi.org/10.1063/5.0036612

Published: January 2021

View article titled, Theoretical inspection of the spin-crossover [Fe(tzpy)<sub>2</sub>(NCS)<sub>2</sub>] complex on Au(100) surface

Includes: Supplementary data

Journal Articles

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Ashutosh Kumar, Frank Neese, Edward F. Valeev

J. Chem. Phys. 153, 094105 (2020)

https://doi.org/10.1063/5.0012753

Published: September 2020

View article titled, Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Includes: Supplementary data

Journal Articles

Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation

Shu-Hao Yeh, Aaditya Manjanath, Yuan-Chung Cheng, Jeng-Da Chai, Chao-Ping Hsu

J. Chem. Phys. 153, 084120 (2020)

https://doi.org/10.1063/1.5140243

Published: August 2020

View article titled, Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation

Includes: Supplementary data

Journal Articles

Driving torsion scans with wavefront propagation

Yudong Qiu, Daniel G. A. Smith, Chaya D. Stern, Mudong Feng, Hyesu Jang, Lee-Ping Wang

J. Chem. Phys. 152, 244116 (2020)

https://doi.org/10.1063/5.0009232

Published: June 2020

View article titled, Driving torsion scans with wavefront propagation

Includes: Supplementary data

Journal Articles

PSI4 1.4: Open-source software for high-throughput quantum chemistry

J. Chem. Phys. 152, 184108 (2020)

https://doi.org/10.1063/5.0006002

Published: May 2020

View article titled, P<sc>SI4</sc> 1.4: Open-source software for high-throughput quantum chemistry

Includes: Supplementary data

Journal Articles

Spin-mapping approach for nonadiabatic molecular dynamics

Johan E. Runeson, Jeremy O. Richardson

J. Chem. Phys. 151, 044119 (2019)

https://doi.org/10.1063/1.5100506

Published: July 2019

View article titled, Spin-mapping approach for nonadiabatic molecular dynamics

Journal Articles

Uniformization techniques for stochastic simulation of chemical reaction networks

Casper H. L. Beentjes, Ruth E. Baker

J. Chem. Phys. 150, 154107 (2019)

https://doi.org/10.1063/1.5081043

Published: April 2019

View article titled, Uniformization techniques for stochastic simulation of chemical reaction networks

Journal Articles

Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism

Matthias Beuerle, Christian Ochsenfeld

J. Chem. Phys. 149, 244111 (2018)

https://doi.org/10.1063/1.5052572

Published: December 2018

View article titled, Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism

Includes: Supplementary data

Journal Articles

Automated design of collective variables using supervised machine learning

Mohammad M. Sultan, Vijay S. Pande

J. Chem. Phys. 149, 094106 (2018)

https://doi.org/10.1063/1.5029972

Published: September 2018

View article titled, Automated design of collective variables using supervised machine learning

Includes: Supplementary data

Journal Articles

Solvent-assisted multistage nonequilibrium electron transfer in rigid supramolecular systems: Diabatic free energy surfaces and algorithms for numerical simulations

Serguei V. Feskov, Anatoly I. Ivanov

J. Chem. Phys. 148, 104107 (2018)

https://doi.org/10.1063/1.5016438

Published: March 2018

View article titled, Solvent-assisted multistage nonequilibrium electron transfer in rigid supramolecular systems: Diabatic free energy surfaces and algorithms for numerical simulations

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Topics

PluginPlay: Enabling exascale scientific software one module at a time

Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

Reliable emulation of complex functionals by active learning with error control

Geometry meta-optimization

Quintic-scaling rank-reduced coupled cluster theory with single and double excitations

MacroQC 1.0: An electronic structure theory software for large-scale applications

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

Chemical physics software

Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates

A compression strategy for particle mesh Ewald theory

Theoretical inspection of the spin-crossover [Fe(tzpy)₂(NCS)₂] complex on Au(100) surface

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation

Driving torsion scans with wavefront propagation

PSI4 1.4: Open-source software for high-throughput quantum chemistry

Spin-mapping approach for nonadiabatic molecular dynamics

Uniformization techniques for stochastic simulation of chemical reaction networks

Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism

Automated design of collective variables using supervised machine learning

Solvent-assisted multistage nonequilibrium electron transfer in rigid supramolecular systems: Diabatic free energy surfaces and algorithms for numerical simulations

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