1-20 of 24
Graphics processing units
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Thermodynamic quantum Fokker–Planck equations and their application to thermostatic Stirling engine

Shoki Koyanagi, Yoshitaka Tanimura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 112501 (2024)
https://doi.org/10.1063/5.0225607
Published: September 2024
View article titled, Thermodynamic quantum Fokker–Planck equations and their application to thermostatic Stirling engine
Open the PDF for Thermodynamic quantum Fokker–Planck equations and their application to thermostatic Stirling engine in another window
Journal Articles

LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

Melisa Alkan, Buu Q. Pham, Daniel Del Angel Cruz, Jeff R. Hammond, Taylor A. Barnes, Mark S. Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 082501 (2024)
https://doi.org/10.1063/5.0215352
Published: August 2024
View article titled, LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism
Open the PDF for LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism in another window
Journal Articles

Guest editorial: Special Topic on software for atomistic machine learning

Matthias Rupp, Emine Küçükbenli, Gábor Csányi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 060401 (2024)
https://doi.org/10.1063/5.0228461
Published: August 2024
View article titled, Guest editorial: Special Topic on software for atomistic machine learning
Open the PDF for Guest editorial: Special Topic on software for atomistic machine learning in another window
Journal Articles

FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 042502 (2024)
https://doi.org/10.1063/5.0217688
Published: July 2024
View article titled, FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials
Open the PDF for FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials in another window
Journal Articles

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

Featured
Andrey Asadchev, Edward F. Valeev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244109 (2024)
https://doi.org/10.1063/5.0217001
Published: June 2024
View article titled, 3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
Open the PDF for 3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors in another window
Journal Articles

Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene

Frederick Stein, Jürg Hutter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024120 (2024)
https://doi.org/10.1063/5.0180704
Published: January 2024
View article titled, Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene
Open the PDF for Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene in another window
Journal Articles

ænet-PyTorch: A GPU-supported implementation for machine learning atomic potentials training

Jon López-Zorrilla, Xabier M. Aretxabaleta, In Won Yeu, Iñigo Etxebarria, Hegoi Manzano, Nongnuch Artrith
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164105 (2023)
https://doi.org/10.1063/5.0146803
Published: April 2023
View article titled, ænet-PyTorch: A GPU-supported implementation for machine learning atomic potentials training
Open the PDF for ænet-PyTorch: A GPU-supported implementation for machine learning atomic potentials training in another window
Journal Articles

Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic

Henryk Laqua, Jörg Kussmann, Christian Ochsenfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 214116 (2021)
https://doi.org/10.1063/5.0045084
Published: June 2021
View article titled, Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic
Open the PDF for Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic in another window
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
Journal: The Journal of Chemical Physics
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)
Open the PDF for Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs) in another window
Includes: Supplementary data
Journal Articles

MDBenchmark: A toolkit to optimize the performance of molecular dynamics simulations

Michael Gecht, Marc Siggel, Max Linke, Gerhard Hummer, Jürgen Köfinger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 144105 (2020)
https://doi.org/10.1063/5.0019045
Published: October 2020
View article titled, MDBenchmark: A toolkit to optimize the performance of molecular dynamics simulations
Open the PDF for MDBenchmark: A toolkit to optimize the performance of molecular dynamics simulations in another window
Journal Articles

Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS

Szilárd Páll, Artem Zhmurov, Paul Bauer, Mark Abraham, Magnus Lundborg, Alan Gray, Berk Hess, Erik Lindahl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 134110 (2020)
https://doi.org/10.1063/5.0018516
Published: October 2020
View article titled, Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS
Open the PDF for Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS in another window
Includes: Supplementary data
Journal Articles

The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene

Joonho Lee, Fionn D. Malone, David R. Reichman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 126101 (2020)
https://doi.org/10.1063/5.0024835
Published: September 2020
View article titled, The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
Open the PDF for The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene in another window
Journal Articles

Electronic structure software

C. David Sherrill, David E. Manolopoulos, Todd J. Martínez, Angelos Michaelides
C. David Sherrill, Todd J. Martínez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 070401 (2020)
https://doi.org/10.1063/5.0023185
Published: August 2020
View article titled, Electronic structure software
Open the PDF for Electronic structure software in another window
Journal Articles

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

Chong Peng, Cannada A. Lewis, Xiao Wang, Marjory C. Clement, Karl Pierce, Varun Rishi, Fabijan Pavošević, Samuel Slattery, Jinmei Zhang, Nakul Teke, Ashutosh Kumar, Conner Masteran, Andrey Asadchev, Justus A. Calvin, Edward F. Valeev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044120 (2020)
https://doi.org/10.1063/5.0005889
Published: July 2020
View article titled, Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure
Open the PDF for Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure in another window
Journal Articles

Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction

Chenchen Song, Todd J. Martínez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 234113 (2020)
https://doi.org/10.1063/5.0007417
Published: June 2020
View article titled, Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction
Open the PDF for Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction in another window
Includes: Supplementary data
Journal Articles

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Stefan Seritan, Christoph Bannwarth, B. Scott Fales, Edward G. Hohenstein, Sara I. L. Kokkila-Schumacher, Nathan Luehr, James W. Snyder, Jr., Chenchen Song, Alexey V. Titov, Ivan S. Ufimtsev, Todd J. Martínez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 224110 (2020)
https://doi.org/10.1063/5.0007615
Published: June 2020
View article titled, TeraChem: Accelerating electronic structure and <em>ab initio</em> molecular dynamics with graphical processing units
Open the PDF for TeraChem: Accelerating electronic structure and <em>ab initio</em> molecular dynamics with graphical processing units in another window
Includes: Supplementary data
Journal Articles

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

Laura E. Ratcliff, William Dawson, Giuseppe Fisicaro, Damien Caliste, Stephan Mohr, Augustin Degomme, Brice Videau, Viviana Cristiglio, Martina Stella, Marco D’Alessandro, Stefan Goedecker, Takahito Nakajima, Thierry Deutsch, Luigi Genovese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 194110 (2020)
https://doi.org/10.1063/5.0004792
Published: May 2020
View article titled, Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
Open the PDF for Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations in another window
Journal Articles

Rapid sampling of stochastic displacements in Brownian dynamics simulations

Andrew M. Fiore, Florencio Balboa Usabiaga, Aleksandar Donev, James W. Swan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 124116 (2017)
https://doi.org/10.1063/1.4978242
Published: March 2017
View article titled, Rapid sampling of stochastic displacements in Brownian dynamics simulations
Open the PDF for Rapid sampling of stochastic displacements in Brownian dynamics simulations in another window
Includes: Supplementary data
Journal Articles

Simulation of entangled polymer solutions

Airidas Korolkovas, Philipp Gutfreund, Jean-Louis Barrat
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 124113 (2016)
https://doi.org/10.1063/1.4963400
Published: September 2016
View article titled, Simulation of entangled polymer solutions
Open the PDF for Simulation of entangled polymer solutions in another window
Journal Articles

Simulated evolution of fluorophores for light emitting diodes

Yinan Shu, Benjamin G. Levine
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 104104 (2015)
https://doi.org/10.1063/1.4914294
Published: March 2015
View article titled, Simulated evolution of fluorophores for light emitting diodes
Open the PDF for Simulated evolution of fluorophores for light emitting diodes in another window
Includes: Supplementary data