Ontology highlight
ABSTRACT:
SUBMITTER: Zen A
PROVIDER: S-EPMC5828600 | biostudies-literature | 2018 Feb
REPOSITORIES: biostudies-literature
Zen Andrea A Brandenburg Jan Gerit JG Klimeš Jiří J Tkatchenko Alexandre A Alfè Dario D Michaelides Angelos A
Proceedings of the National Academy of Sciences of the United States of America 20180205 8
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 electronic structure theories to accurately describe. This is partly because they are held together by a balance of weak intermolecular forces but also be ...[more]