TY - JOUR
AU - Vitaly Gorelov
AU - Markus Holzmann
AU - David Ceperley
AU - Carlo Pierleoni
AB - We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5- to 90-GPa pressures using quantum Monte Carlo methods and many-body perturbation theory. In this range, the system changes from a wide-gap molecular insulator to a semiconductor, altering the nature of the excitations from localized to delocalized. Computed gaps and spectra agree with experiments, proving the ability to predict accurately band gaps of many-body systems in the presence of nuclear quantum and thermal effects.
BT - Physical Review B
DO - 10.1103/PhysRevB.109.L241111
M1 - 24
N2 - We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5- to 90-GPa pressures using quantum Monte Carlo methods and many-body perturbation theory. In this range, the system changes from a wide-gap molecular insulator to a semiconductor, altering the nature of the excitations from localized to delocalized. Computed gaps and spectra agree with experiments, proving the ability to predict accurately band gaps of many-body systems in the presence of nuclear quantum and thermal effects.
PY - 2024
T2 - Physical Review B
TI - Electronic excitation spectra of molecular hydrogen in phase I from quantum Monte Carlo and many-body perturbation methods
VL - 109
SN - 24699969
ER -