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cond-mat.mtrl-sci2019
Quantum Monte Carlo Compton profiles of solid and liquid lithium
Yubo Yang, Nozomu Hiraoka, Kazuhiro Matsuda +2
We computed the Compton profile of solid and liquid lithium using quantum Monte Carlo (QMC) and compared with recent experimental measurements obtaining good agreement. Importantly…
cond-mat.mtrl-sci2019★ 42 cited
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…