Reference : Fast and accurate quantum Monte Carlo for molecular crystals

	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Physics
	Focus Areas :	Physics and Materials Science; Computational Sciences
	To cite this reference:	http://hdl.handle.net/10993/35408

Title :	Fast and accurate quantum Monte Carlo for molecular crystals
Language :	English
Author, co-author :	Zen, Andrea []
	Brandenburg, Jan Gerit []
	Klimes, Jiri []
	Tkatchenko, Alexandre [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
	Alfe, Dario []
	Michaelides, Angelos []
Publication date :	20-Feb-2018
Journal title :	Proceedings of the National Academy of Sciences of the United States of America
Publisher :	National Academy of Sciences
Volume :	115
Pages :	1724
Peer reviewed :	Yes (verified by ORBilu)
Audience :	International
ISSN :	0027-8424
e-ISSN :	1091-6490
City :	Washington
Country :	DC
Abstract :	[en] 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 because the primitive cells of molecular crystals are often substantially larger than those of atomic solids. Here, we demonstrate that diffusion quantum Monte Carlo (DMC) delivers subchemical accuracy for a diverse set of molecular crystals at a surprisingly moderate computational cost. As such, we anticipate that DMC can play an important role in understanding and predicting the properties of a large number of molecular crystals, including those built from relatively large molecules which are far beyond reach of other high-accuracy methods.
Permalink :	http://hdl.handle.net/10993/35408

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