Fast and accurate quantum Monte Carlo for molecular crystals [Chemistry]
Computer simulation plays a central role in modern-day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of materials of great technological importance which are challenging for even the most sophisticated ab initio...
Source: Proceedings of the National Academy of Sciences - Category: Science Authors: Andrea Zen, Jan Gerit Brandenburg, Jiři Klimeš, Alexandre Tkatchenko, Dario Alfe, Angelos Michaelides Tags: Physical Sciences Source Type: research