Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles

Ko, Hsin-Yu; Santra, Biswajit; DiStasio, Robert A.

doi:10.1021/acs.jctc.0c01194

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles

Journal Article · 14 November 2021 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.0c01194· OSTI ID:1981874

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Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States
Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1981874

Journal Information:: Journal of Chemical Theory and Computation, Vol. 17, Issue 12; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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