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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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Journal Articles

STORMM: Structure and topology replica molecular mechanics for chemical simulations

David S. Cerutti, Rafal Wiewiora, Simon Boothroyd, Woody Sherman
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

Jean-Luc Fattebert, Christian F. A. Negre, Joshua Finkelstein, Jamaludin Mohd-Yusof, Daniel Osei-Kuffuor, Michael E. Wall, Yu Zhang, Nicolas Bock, Susan M. Mniszewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 122501 (2024)
https://doi.org/10.1063/5.0198797
Published: March 2024
View article titled, Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels
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Journal Articles

Realizing tunneling electroresistance effect in the Au/h-BN/In2Se3/Au vertical ferroelectric tunnel junction

Shuli Yang, Lili Kang, Xiaohong Zheng, Peng Jiang, Gaofeng Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134702 (2023)
https://doi.org/10.1063/5.0166849
Published: October 2023
View article titled, Realizing tunneling electroresistance effect in the Au/h-BN/In<sub>2</sub>Se<sub>3</sub>/Au vertical ferroelectric tunnel junction
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Journal Articles

A fast, dense Chebyshev solver for electronic structure on GPUs

Editor’s Pick
Joshua Finkelstein, Christian F. A. Negre, Jean-Luc Fattebert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 101101 (2023)
https://doi.org/10.1063/5.0164255
Published: September 2023
View article titled, A fast, dense Chebyshev solver for electronic structure on GPUs
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Journal Articles

A hybrid CPU/GPU method for Hartree–Fock self-consistent-field calculation

Ji Qi, Yingfeng Zhang, Minghui Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104101 (2023)
https://doi.org/10.1063/5.0156934
Published: September 2023
View article titled, A hybrid CPU/GPU method for Hartree–Fock self-consistent-field calculation
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

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

Jeppe C. Dyre, Ulf R. Pedersen
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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Journal Articles

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

Yingqi Tian, Bingbing Suo, Yingjin Ma, Zhong Jin
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

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

Fabian Langkabel, Annika Bande
Journal: The Journal of Chemical Physics
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
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Journal Articles

0D/1D organic ferroelectrics/multiferroics for ultrahigh density integration: Helical hydrogen-bonded chains, multi-mode switching, and proton synaptic transistors

Yangyang Ren, Menghao Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 044705 (2021)
https://doi.org/10.1063/5.0035745
Published: January 2021
View article titled, 0D/1D organic ferroelectrics/multiferroics for ultrahigh density integration: Helical hydrogen-bonded chains, multi-mode switching, and proton synaptic transistors
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Includes: Supplementary data
Journal Articles

Midtown splines: An optimal charge assignment for electrostatics calculations

Cristian Predescu, Michael Bergdorf, David E. Shaw
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data