Free energy methods in coupled electron ion Monte Carlo

Free energy methods in coupled electron ion Monte Carlo

Free energy methods in coupled electron ion Monte Carlo Elisa Liberatore a b , Miguel A. Morales c , David M. Ceperley d & Carlo Pierleoni e a Department of Physics, University of Rome ‘La Sapienza’, I-00185 Rome, Italy b CASPUR, Via dei Tizii, 6, I-00185 Rome, Italy c Lawrence Livermore National Laboratory, Livermore, California 94550, USA d Department of Physics and NCSA, University of Illino...

Computational methods in coupled electron-ion Monte Carlo simulations.

In the last few years, we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer approximation: the coupled electron-ion Monte Carlo method (CEIMC). Electronic properties in CEIMC are computed by quantum Monte Carlo rather than by density functional theory (DFT) based techniques. CEIMC can, in principle, overcome some of the ...

The Coupled Electron-Ion Monte Carlo Method

Coupled Electron-Ion Monte Carlo calculations of atomic hydrogen

We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. This method fills the gap between high temperature electron-proton Path Integral and ground state Diffusion Monte Carlo methods. Our data exhibit more structure and hi...

Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals.

We performed simulations for solid molecular hydrogen at high pressures (250 GPa ≤ P ≤ 500 GPa) along two isotherms at T = 200 K (phase III) and at T = 414 K (phase IV). At T = 200 K, we considered likely candidates for phase III, the C2c and Cmca12 structures, while at T = 414 K in phase IV, we studied the Pc48 structure. We employed both Coupled Electron-Ion Monte Carlo (CEIMC) and Path Integ...