Phonons of metallic hydrogen with quantum Monte Carlo
- 24 January 2022
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 156 (4) , 044108
Abstract
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.Keywords
All Related Versions
Funding Information
- U.S. Department of Energy (DE-SC0020177)
This publication has 30 references indexed in Scilit:
- PHON: A program to calculate phonons using the small displacement methodComputer Physics Communications, 2009
- Accurate, Efficient, and Simple Forces Computed with Quantum Monte Carlo MethodsPhysical Review Letters, 2005
- Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithmsPhysical Review E, 2001
- First-Principles Determination of the Soft Mode in CubicPhysical Review Letters, 1997
- Generalized Gradient Approximation Made SimplePhysical Review Letters, 1996
- Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and GraphiteEurophysics Letters, 1995
- Crystal structure of atomic hydrogenPhysical Review Letters, 1993
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Bootstrap Methods: Another Look at the JackknifeThe Annals of Statistics, 1979
- The Monte Carlo MethodJournal of the American Statistical Association, 1949