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Journal Articles

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Yuanheng Wang, Diptarka Hait, K. Grace Johnson, O. Jonathan Fajen, Juncheng Harry Zhang, Rubén D. Guerrero, Todd J. Martínez

J. Chem. Phys. 161, 174118 (2024)

https://doi.org/10.1063/5.0233523

Published: November 2024

View article titled, Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Journal Articles

Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

Diptarka Hait, Dean Lahana, O. Jonathan Fajen, Amiel S. P. Paz, Pablo A. Unzueta, Bhaskar Rana, Lixin Lu, Yuanheng Wang, Eirik F. Kjønstad, Henrik Koch, Todd J. Martínez

J. Chem. Phys. 160, 244101 (2024)

https://doi.org/10.1063/5.0203800

Published: June 2024

View article titled, Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

Journal Articles

Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

Colton B. Hicks, Todd J. Martinez

J. Chem. Phys. 160, 142501 (2024)

https://doi.org/10.1063/5.0190834

Published: April 2024

View article titled, Massively scalable workflows for quantum chemistry: <sc>BigChem</sc> and <sc>ChemCloud</sc>

Includes: Supplementary data

Journal Articles

QuTree: A tree tensor network package

Roman Ellerbrock, K. Grace Johnson, Stefan Seritan, Hannes Hoppe, J. H. Zhang, Tim Lenzen, Thomas Weike, Uwe Manthe, Todd J. Martínez

J. Chem. Phys. 160, 112501 (2024)

https://doi.org/10.1063/5.0180233

Published: March 2024

View article titled, QuTree: A tree tensor network package

Includes: Supplementary data

Journal Articles

Geometric phase in coupled cluster theory

David M. G. Williams, Eirik F. Kjønstad, Todd J. Martínez

J. Chem. Phys. 158, 214122 (2023)

https://doi.org/10.1063/5.0151856

Published: June 2023

View article titled, Geometric phase in coupled cluster theory

Journal Articles

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Christoph Bannwarth, Todd J. Martínez

J. Chem. Phys. 158, 074109 (2023)

https://doi.org/10.1063/5.0132776

Published: February 2023

View article titled, SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Includes: Supplementary data

Journal Articles

TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client–server model

Vinícius Wilian D. Cruzeiro, Yuanheng Wang, Elisa Pieri, Edward G. Hohenstein, Todd J. Martínez

J. Chem. Phys. 158, 044801 (2023)

https://doi.org/10.1063/5.0130886

Published: January 2023

View article titled, TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client–server model

Includes: Supplementary data

Journal Articles

Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry

Sukolsak Sakshuwong, Hayley Weir, Umberto Raucci, Todd J. Martínez

J. Chem. Phys. 156, 204801 (2022)

https://doi.org/10.1063/5.0090482

Published: May 2022

View article titled, Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry

Includes: Supplementary data

Journal Articles

Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes

Edward G. Hohenstein, B. Scott Fales, Robert M. Parrish, Todd J. Martínez

J. Chem. Phys. 156, 054102 (2022)

https://doi.org/10.1063/5.0077770

Published: February 2022

View article titled, Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes

Journal Articles

2020 JCP Emerging Investigator Special Collection

Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd J. Martinez, Angelos Michaelides, Jennifer P. Ogilvie, David R. Reichman, Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Emily Weiss, Xiaoyang Zhu, Jennifer L. Stein, Tianquan Lian

Michele Ceriotti, Lasse Jensen, Todd J. Martinez, Jennifer P. Ogilvie, David R. Reichman, Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Xiaoyang Zhu

J. Chem. Phys. 155, 230401 (2021)

https://doi.org/10.1063/5.0078934

Published: December 2021

View article titled, 2020 JCP Emerging Investigator Special Collection

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

GPU acceleration of rank-reduced coupled-cluster singles and doubles

Edward G. Hohenstein, Todd J. Martínez

J. Chem. Phys. 155, 184110 (2021)

https://doi.org/10.1063/5.0063467

Published: November 2021

View article titled, GPU acceleration of rank-reduced coupled-cluster singles and doubles

Includes: Supplementary data

Journal Articles

A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods

Chenchen Song, Todd J. Martínez, Jeffrey B. Neaton

J. Chem. Phys. 155, 024108 (2021)

https://doi.org/10.1063/5.0055914

Published: July 2021

View article titled, A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods

Includes: Supplementary data

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

Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

Lea M. Ibele, Yorick Lassmann, Todd J. Martínez, Basile F. E. Curchod

J. Chem. Phys. 154, 104110 (2021)

https://doi.org/10.1063/5.0045572

Published: March 2021

View article titled, Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

Includes: Supplementary data

Journal Articles

Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)

Fang Liu, Michael Filatov, Todd J. Martínez

J. Chem. Phys. 154, 104108 (2021)

https://doi.org/10.1063/5.0041389

Published: March 2021

View article titled, Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)

Includes: Supplementary data

Journal Articles

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

Chenchen Song, Jeffrey B. Neaton, Todd J. Martínez

J. Chem. Phys. 154, 014103 (2021)

https://doi.org/10.1063/5.0035233

Published: January 2021

View article titled, Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

Includes: Supplementary data

Journal Articles

An ab initio exciton model for singlet fission

Xin Li, Robert M. Parrish, Todd J. Martínez

J. Chem. Phys. 153, 184116 (2020)

https://doi.org/10.1063/5.0028605

Published: November 2020

View article titled, An ab initio exciton model for singlet fission

Includes: Supplementary data

Journal Articles

JCP Emerging Investigator Special Collection 2019

Mark D. Ediger, Lasse Jensen, David E. Manolopoulos, Todd J. Martinez, Angelos Michaelides, David R. Reichman, C. David Sherrill, Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Erinn C. Brigham, Tianquan Lian

Mark D. Ediger, Lasse Jensen, Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Todd J. Martinez, David R. Reichman, C. David Sherrill

J. Chem. Phys. 153, 110402 (2020)

https://doi.org/10.1063/5.0021946

Published: September 2020

View article titled, JCP Emerging Investigator Special Collection 2019

Journal Articles

Electronic structure software

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

C. David Sherrill, Todd J. Martínez

J. Chem. Phys. 153, 070401 (2020)

https://doi.org/10.1063/5.0023185

Published: August 2020

View article titled, Electronic structure software

NARROW

Topics

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

QuTree: A tree tensor network package

Geometric phase in coupled cluster theory

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client–server model

Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry

Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes

2020 JCP Emerging Investigator Special Collection

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

GPU acceleration of rank-reduced coupled-cluster singles and doubles

A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods

Chemical physics software

Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

An ab initio exciton model for singlet fission

JCP Emerging Investigator Special Collection 2019

Electronic structure software

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