Phonons of metallic hydrogen with quantum Monte Carlo

Ly, Kevin K.; Ceperley, David M.

doi:10.1063/5.0077749

Title: Phonons of metallic hydrogen with quantum Monte Carlo

Journal Article · Mon Jan 24 00:00:00 EST 2022 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0077749· OSTI ID:1979010

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Univ. of Illinois at Urbana-Champaign, IL (United States)

We describe a simple scheme to perform phonon calculations with quantum Monte Carlo (QMC) methods and demonstrate it on metallic hydrogen. Because of the energy and length scales of metallic hydrogen and the statistical noise inherent to QMC methods, the conventional manner of calculating force constants is prohibitively expensive. We show that our alternate approach is nearly 100 times more efficient in resolving the force constants needed to calculate the phonon spectrum in the harmonic approximation. This requires only the calculation of atomic forces, as in the conventional approach, and otherwise little or no programmatic modification.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: SC0020177; OCI-0725070; ACI-1238993

OSTI ID:: 1979010

Alternate ID(s):: OSTI ID: 1841644

Journal Information:: Journal of Chemical Physics, Vol. 156, Issue 4; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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