Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 115, Issue 8, Pages 1724-1729Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1715434115
Keywords
quantum Monte Carlo; molecular crystal; electronic structure
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Funding
- European Research Council (ERC) under the European Union's Seventh Framework Program (FP)/ERC Grant [616121]
- Air Force Office of Scientific Research, Air Force Material Command, US Air Force [FA8655-12-1-2099]
- Royal Society
- Alexander von Humboldt Foundation within the Feodor-Lynen program
- European Union's Horizon research and innovation program under Marie Sklodowska-Curie Grant [658705]
- Marie Curie Actions (MSCA) [658705] Funding Source: Marie Curie Actions (MSCA)
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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.
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