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Title: Nuclear quantum effects enter the mainstream

Abstract

Atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive owing to the development of accurate and efficient techniques that describe the quantum mechanical behaviour of electrons. Nevertheless, the overwhelming majority of such simulations still assumes that the nuclei behave as classical particles. Historically, this approximation could sometimes be justified owing to the complexity and computational overhead. However, neglecting nuclear quantum effects has become one of the largest sources of error, especially when systems containing light atoms are treated using current state-of-the-art descriptions of chemical interactions. Over the past decade, this realization has spurred a series of methodological advances that have dramatically reduced the cost of including these important physical effects in the structure and dynamics of chemical systems. We discuss how these developments are now allowing nuclear quantum effects to become a mainstream feature of molecular simulations. These advances have led to new insights into phenomena that are relevant to different areas of science — from biochemistry to condensed matter — and open the door to many exciting future opportunities.

Authors:
 [1];  [2]
+ Show Author Affiliations
  1. Stanford Univ., Stanford, CA (United States). Dept. of Chemistry
  2. Swiss Federal Inst. of Technology in Lausanne (EPFL) (Switzerland). Lab. of Computational Science and Modeling. Inst. of Materials
Publication Date:
Research Org.:
Stanford Univ., CA (United States); Swiss Federal Inst. of Technology in Lausanne (EPFL) (Switzerland)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); European Research Council (ERC); Swiss National Science Foundation (SNSF)
OSTI Identifier:
1526763
Grant/Contract Number:  
SC0014437; CHE-1652960; 677013-HBMAP; 200021-159896
Resource Type:
Accepted Manuscript
Journal Name:
Nature Reviews Chemistry
Additional Journal Information:
Journal Volume: 2; Journal Issue: 3; Journal ID: ISSN 2397-3358
Publisher:
Springer Nature
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; method development; statistical mechanics; structure of solids and liquids

Citation Formats

Markland, Thomas E., and Ceriotti, Michele. Nuclear quantum effects enter the mainstream. United States: N. p., 2018. Web. doi:10.1038/s41570-017-0109.
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Markland, Thomas E., & Ceriotti, Michele. Nuclear quantum effects enter the mainstream. United States. https://doi.org/10.1038/s41570-017-0109
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Markland, Thomas E., and Ceriotti, Michele. Wed . "Nuclear quantum effects enter the mainstream". United States. https://doi.org/10.1038/s41570-017-0109. https://www.osti.gov/servlets/purl/1526763.
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@article{osti_1526763,
title = {Nuclear quantum effects enter the mainstream},
author = {Markland, Thomas E. and Ceriotti, Michele},
abstractNote = {Atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive owing to the development of accurate and efficient techniques that describe the quantum mechanical behaviour of electrons. Nevertheless, the overwhelming majority of such simulations still assumes that the nuclei behave as classical particles. Historically, this approximation could sometimes be justified owing to the complexity and computational overhead. However, neglecting nuclear quantum effects has become one of the largest sources of error, especially when systems containing light atoms are treated using current state-of-the-art descriptions of chemical interactions. Over the past decade, this realization has spurred a series of methodological advances that have dramatically reduced the cost of including these important physical effects in the structure and dynamics of chemical systems. We discuss how these developments are now allowing nuclear quantum effects to become a mainstream feature of molecular simulations. These advances have led to new insights into phenomena that are relevant to different areas of science — from biochemistry to condensed matter — and open the door to many exciting future opportunities.},
doi = {10.1038/s41570-017-0109},
journal = {Nature Reviews Chemistry},
number = 3,
volume = 2,
place = {United States},
year = {Wed Feb 28 00:00:00 EST 2018},
month = {Wed Feb 28 00:00:00 EST 2018}
}
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Journal Article:
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https://doi.org/10.1038/s41570-017-0109
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Cited by: 240 works
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Figures / Tables:

FIG. 1 FIG. 1: (a) Schematic representation of a ring-polymer (imaginary time path integral) simulation of a water molecule. Each replica (bead) comprises physical interaction between one oxygen (O) and two hydrogen (H) atoms, and corresponding atoms in adjacent replicas are joined by a harmonic spring. (b) Representative equilibrium configuration of amore » ring polymer on a two-dimensional potential energy surface composed of a harmonic term along $y$ and a double-well quartic term along $x$. (c) In a ring-polymer contraction scheme, the slowly varying component is evaluated on a contracted version of the ring-polymer, whereas the stiff harmonic term is evaluated on all replicas. (d) A high-order factorization achieves more rapid convergence with the number of replicas $P$ as it exploits information on the local curvature of the physical potential to achieve more accurate path integration. (e) A generalized Langevin equation can be used to accelerate the convergence of a PI calculation by selectively and automatically enhancing the fluctuations of the high-frequency vibrations.« less
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