Fast and accurate quantum Monte Carlo for molecular crystals

Zen, Andrea; Brandenburg, Jan Gerit; Klimeš, Jiří; Tkatchenko, Alexandre; Alfè, Dario; Michaelides, Angelos

doi:10.1073/pnas.1715434115

Title: Fast and accurate quantum Monte Carlo for molecular crystals

Journal Article · 05 February 2018 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.1715434115 · OSTI ID:1565681

Zen, Andrea ^[1];

^[1]; Klimeš, Jiří ^[2]; Tkatchenko, Alexandre ^[3]; Alfè, Dario ^[4]; Michaelides, Angelos ^[1]

Univ. College London (United Kingdom). Dept. of Physics and Astronomy, Thomas Young Centre and London Centre for Nanotechnology
Academy of Sciences of the Czech Republic, Prague (Czech Republic). J. Heyrovsky Inst. of Physical Chemistry; Charles Univ., Prague (Czech Republic). Dept. of Chemical Physics and Optics
Univ. of Luxembourg (Luxembourg). Physics and Material Science Research Unit
Univ. College London (United Kingdom). Thomas Young Centre and London Centre for Nanotechnology; Univ. College London (United Kingdom). Dept. of Earth Sciences

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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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1565681

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Vol. 115, Issue 8; ISSN 0027-8424

Publisher:: National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 66 works

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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory Klimeš, Jiří; Michaelides, Angelos The Journal of Chemical Physics, Vol. 137, Issue 12 https://doi.org/10.1063/1.4754130	journal	September 2012
The embedded many-body expansion for energetics of molecular crystals Bygrave, P. J.; Allan, N. L.; Manby, F. R. The Journal of Chemical Physics, Vol. 137, Issue 16 https://doi.org/10.1063/1.4759079	journal	October 2012
Pseudopotentials for correlated electron systems Trail, J. R.; Needs, R. J. The Journal of Chemical Physics, Vol. 139, Issue 1 https://doi.org/10.1063/1.4811651	journal	July 2013
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals Reilly, Anthony M.; Tkatchenko, Alexandre The Journal of Chemical Physics, Vol. 139, Issue 2 https://doi.org/10.1063/1.4812819	journal	July 2013
Lattice energies of molecular solids from the random phase approximation with singles corrections Klimeš, Jiří The Journal of Chemical Physics, Vol. 145, Issue 9 https://doi.org/10.1063/1.4962188	journal	September 2016
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics Wang, Ying; Jin, Xinsheng; Yu, Haoyu S. Proceedings of the National Academy of Sciences, Vol. 114, Issue 32 https://doi.org/10.1073/pnas.1705670114	journal	July 2017
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