Phonons of metallic hydrogen with quantum Monte Carlo
Journal Article
·
· Journal of Chemical Physics
- 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.
- 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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