237 citations · 2.5k across the 60 of their papers we have counts for
4 papers · 1 filter
Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation
Vitaly Gorelov, David M. Ceperley, Markus Holzmann +1
We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. W…
Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen
Vitaly Gorelov, David M. Ceperley, Markus Holzmann +1
Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the tran…
Quantum Monte Carlo determination of the principal Hugoniot of deuterium
Michele Ruggeri, Markus Holzmann, David M. Ceperley +1
We present Coupled Electron-Ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock wave experiments…
Velocity autocorrelations across the molecular-atomic fluid transformation in hydrogen under pressure
G. Ruocco, T. Bryk, C. Pierleoni +1
Non-monotonous changes in velocity autocorrelations across the transformation from molecular to atomic fluid in hydrogen under pressure are studied by ab initio molecular dynamics…