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Journal Articles

Computing linear optical spectra in the presence of nonadiabatic effects on graphics processing units using molecular dynamics and tensor-network approaches

Evan Lambertson, Dayana Bashirova, Kye E. Hunter, Benhardt Hansen, Tim J. Zuehlsdorff

J. Chem. Phys. 161, 114101 (2024)

https://doi.org/10.1063/5.0224316

Published: September 2024

View article titled, Computing linear optical spectra in the presence of nonadiabatic effects on graphics processing units using molecular dynamics and tensor-network approaches

Journal Articles

A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation

David Poole, David B. Williams-Young, Andy Jiang, Zachary L. Glick, C. David Sherrill

J. Chem. Phys. 161, 052503 (2024)

https://doi.org/10.1063/5.0216760

Published: August 2024

View article titled, A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation

Journal Articles

Simulating ultrafast transient absorption spectra from first principles using a time-dependent configuration interaction probe

Arshad Mehmood, Myles C. Silfies, Andrew S. Durden, Thomas K. Allison, Benjamin G. Levine

J. Chem. Phys. 161, 044107 (2024)

https://doi.org/10.1063/5.0215890

Published: July 2024

View article titled, Simulating ultrafast transient absorption spectra from first principles using a time-dependent configuration interaction probe

Journal Articles

STORMM: Structure and topology replica molecular mechanics for chemical simulations

David S. Cerutti, Rafal Wiewiora, Simon Boothroyd, Woody Sherman

J. Chem. Phys. 161, 032501 (2024)

https://doi.org/10.1063/5.0211032

Published: July 2024

View article titled, STORMM: Structure and topology replica molecular mechanics for chemical simulations

Journal Articles

Interfacial exchange dynamics of biomolecular condensates are highly sensitive to client interactions

Ushnish Rana, Ned S. Wingreen, Clifford P. Brangwynne, Athanassios Z. Panagiotopoulos

J. Chem. Phys. 160, 145102 (2024)

https://doi.org/10.1063/5.0188461

Published: April 2024

View article titled, Interfacial exchange dynamics of biomolecular condensates are highly sensitive to client interactions

Includes: Supplementary data

Journal Articles

Toward an extreme-scale electronic structure system

Jorge L. Galvez Vallejo, Calum Snowdon, Ryan Stocks, Fazeleh Kazemian, Fiona Chuo Yan Yu, Christopher Seidl, Zoe Seeger, Melisa Alkan, David Poole, Bryce M. Westheimer, Mehaboob Basha, Marco De La Pierre, Alistair Rendell, Ekaterina I. Izgorodina, Mark S. Gordon, Giuseppe M. J. Barca

J. Chem. Phys. 159, 044112 (2023)

https://doi.org/10.1063/5.0156399

Published: July 2023

View article titled, Toward an extreme-scale electronic structure system

Journal Articles

MATILDA.FT: A mesoscale simulation package for inhomogeneous soft matter

Zuzanna M. Jedlinska, Christian Tabedzki, Colin Gillespie, Nathaniel Hess, Anita Yang, Robert A. Riggleman

J. Chem. Phys. 159, 014108 (2023)

https://doi.org/10.1063/5.0145006

Published: July 2023

View article titled, MATILDA.FT: A mesoscale simulation package for inhomogeneous soft matter

Journal Articles

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory

David B. Williams-Young, Andrey Asadchev, Doru Thom Popovici, David Clark, Jonathan Waldrop, Theresa L. Windus, Edward F. Valeev, Wibe A. de Jong

J. Chem. Phys. 158, 234104 (2023)

https://doi.org/10.1063/5.0151070

Published: June 2023

View article titled, Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory

Includes: Supplementary data

Journal Articles

Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines

Jeppe C. Dyre, Ulf R. Pedersen

J. Chem. Phys. 158, 164504 (2023)

https://doi.org/10.1063/5.0147416

Published: April 2023

View article titled, Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines

Journal Articles

When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study

V. M. Samsonov, I. V. Talyzin, V. V. Puytov, S. A. Vasilyev, A. A. Romanov, M. I. Alymov

J. Chem. Phys. 156, 214302 (2022)

https://doi.org/10.1063/5.0075748

Published: June 2022

View article titled, When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study

Journal Articles

Optimizing two-electron repulsion integral calculations with McMurchie–Davidson method on graphic processing unit

Yingqi Tian, Bingbing Suo, Yingjin Ma, Zhong Jin

J. Chem. Phys. 155, 034112 (2021)

https://doi.org/10.1063/5.0052105

Published: July 2021

View article titled, Optimizing two-electron repulsion integral calculations with McMurchie–Davidson method on graphic processing unit

Includes: Supplementary data

Journal Articles

Three-electron dynamics of the interparticle Coulombic decay with two-dimensional continuum confinement

Fabian Langkabel, Annika Bande

J. Chem. Phys. 154, 054111 (2021)

https://doi.org/10.1063/5.0037806

Published: February 2021

View article titled, Three-electron dynamics of the interparticle Coulombic decay with two-dimensional continuum confinement

Journal Articles

Midtown splines: An optimal charge assignment for electrostatics calculations

Cristian Predescu, Michael Bergdorf, David E. Shaw

J. Chem. Phys. 153, 224117 (2020)

https://doi.org/10.1063/5.0021496

Published: December 2020

View article titled, Midtown splines: An optimal charge assignment for electrostatics calculations

Includes: Supplementary data

Journal Articles

A GPU implementation of classical density functional theory for rapid prediction of gas adsorption in nanoporous materials

Musen Zhou, Jianzhong Wu

J. Chem. Phys. 153, 074101 (2020)

https://doi.org/10.1063/5.0020797

Published: August 2020

View article titled, A GPU implementation of classical density functional theory for rapid prediction of gas adsorption in nanoporous materials

Includes: Supplementary data

Journal Articles

ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field

Xiaohua Zhang, Shiv Sundram, Tomas Oppelstrup, Sara I. L. Kokkila-Schumacher, Timothy S. Carpenter, Helgi I. Ingólfsson, Frederick H. Streitz, Felice C. Lightstone, James N. Glosli

J. Chem. Phys. 153, 045103 (2020)

https://doi.org/10.1063/5.0014500

Published: July 2020

View article titled, ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field

Includes: Supplementary data

Journal Articles

Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

Darren J. Hsu, Denis Leshchev, Irina Kosheleva, Kevin L. Kohlstedt, Lin X. Chen

J. Chem. Phys. 152, 204115 (2020)

https://doi.org/10.1063/5.0007158

Published: May 2020

View article titled, Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

Includes: Supplementary data

Journal Articles

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

J. Chem. Phys. 152, 194103 (2020)

https://doi.org/10.1063/5.0007045

Published: May 2020

View article titled, CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Journal Articles

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

J. Chem. Phys. 152, 174105 (2020)

https://doi.org/10.1063/5.0004860

Published: May 2020

View article titled, QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Journal Articles

ACE-Molecule: An open-source real-space quantum chemistry package

Sungwoo Kang, Jeheon Woo, Jaewook Kim, Hyeonsu Kim, Yongjun Kim, Jaechang Lim, Sunghwan Choi, Woo Youn Kim

J. Chem. Phys. 152, 124110 (2020)

https://doi.org/10.1063/5.0002959

Published: March 2020

View article titled, ACE-Molecule: An open-source real-space quantum chemistry package

Journal Articles

Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control

Esther Heid, Stefan Boresch, Christian Schröder

J. Chem. Phys. 152, 094105 (2020)

https://doi.org/10.1063/1.5143746

Published: March 2020

View article titled, Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control

Includes: Supplementary data

NARROW

Topics

Computing linear optical spectra in the presence of nonadiabatic effects on graphics processing units using molecular dynamics and tensor-network approaches

A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation

Simulating ultrafast transient absorption spectra from first principles using a time-dependent configuration interaction probe

STORMM: Structure and topology replica molecular mechanics for chemical simulations

Interfacial exchange dynamics of biomolecular condensates are highly sensitive to client interactions

Toward an extreme-scale electronic structure system

MATILDA.FT: A mesoscale simulation package for inhomogeneous soft matter

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory

Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines

When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study

Optimizing two-electron repulsion integral calculations with McMurchie–Davidson method on graphic processing unit

Three-electron dynamics of the interparticle Coulombic decay with two-dimensional continuum confinement

Midtown splines: An optimal charge assignment for electrostatics calculations

A GPU implementation of classical density functional theory for rapid prediction of gas adsorption in nanoporous materials

ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field

Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

ACE-Molecule: An open-source real-space quantum chemistry package

Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control

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