42 citations · 76 across the 3 of their papers we have counts for
5 papers
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…
Electronic band gaps from Quantum Monte Carlo methods
Yubo Yang, Vitaly Gorelov, Carlo Pierleoni +2
We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. We discuss the origin of…
Energy gap closure of crystalline molecular hydrogen with pressure
Vitaly Gorelov, Markus Holzmann, David M. Ceperley +1
We study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical Quantum Monte Carlo methods properly extended to quantum and th…
Benchmarking vdW-DF first principle predictions against Coupled Electron-Ion Monte Carlo for high pressure liquid hydrogen
Vitaly Gorelov, Carlo Pierleoni, David M. Ceperley
We report first principle results for nuclear structure and optical responses of high pressure liquid hydrogen along two isotherms in the region of molecular dissociation. We emplo…