File Download

There are no files associated with this item.

  • Find it @ UNIST can give you direct access to the published full text of this article. (UNISTARs only)
Related Researcher

김광수

Kim, Kwang S.
Read More

Views & Downloads

Detailed Information

Cited time in webofscience Cited time in scopus
Metadata Downloads

Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)

Author(s)
Poltaysky, IgorKapil, VenkatCeriotti, MicheleKim, Kwang S.Tkatchenko, Alexandre
Issued Date
2020-02
DOI
10.1021/acs.jctc.9b00881
URI
https://scholarworks.unist.ac.kr/handle/201301/52839
Citation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.16, no.2, pp.1128 - 1135
Abstract
Imaginary time path-integral (PI) simulations that account for nuclear quantum effects (NQE) beyond the harmonic approximation are increasingly employed together with modern electronic-structure calculations. Existing PI methods are applicable to molecules, liquids, and solids; however, the computational cost of such simulations increases dramatically with decreasing temperature. To address this challenge, here, we propose to combine high-order PI factorization with perturbation theory (PT). Already for conventional second-order PI simulations, the PT ansatz increases the accuracy 2-fold compared to fourth-order schemes with the same settings. In turn, applying PT to high-order path integrals (HOPI) further improves the efficiency of simulations for molecular and condensed matter systems especially at low temperatures. We present results for bulk liquid water, the aspirin molecule, and the CHs molecule. Perturbed HOPI simulations remain both efficient and accurate down to 20 K and provide a convenient method to estimate the convergence of quantum-mechanical observables.
Publisher
AMER CHEMICAL SOC
ISSN
1549-9618
Keyword
SYSTEMSWATER

qrcode

Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.