Phonons of metallic hydrogen with quantum Monte Carlo
arXiv:2111.07985 · doi:10.1063/5.0077749
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 modifications.
References in corpus (15)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Temperature dependent effective potential method for accurate free energy calculations of solids
- Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
- QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
- Zero-Temperature Structures of Atomic Metallic Hydrogen
- Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
- Anharmonic effects in atomic hydrogen: superconductivity and lattice dynamical stability
- Benchmark of Exchange-Correlation Functionals for High Pressure Hydrogen using Quantum Monte Carlo
- Quantum Monte Carlo applied to solids
- Accurate, efficient and simple forces with Quantum Monte Carlo methods
- Atomic forces by quantum Monte Carlo: application to phonon dispersion calculation
- Phonon-mode specific contributions to room-temperature superconductivity in atomic hydrogen at high pressures
- Probing anharmonic phonons by quantum correlators: A path integral approach
- Direct evaluation of the force constant matrix in quantum Monte Carlo