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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/16056

Title: Practical Diffusion Monte Carlo Simulations for Large Noncovalent Systems
Authors: Hongo, Kenta
Maezono, Ryo
Issue Date: 2016-12-01
Publisher: American Chemical Society
Magazine name: ACS Symposium Series
Volume: 1234
Start page: 127
End page: 143
DOI: 10.1021/bk-2016-1234.ch009
Abstract: Fixed-node diffusion Monte Carlo (FNDMC) simulations are one of the most promising methods for describing the noncovalent systems to high accuracy within reasonable computational times. The advent of massively parallel computers enables one to apply FNDMC to various noncovalent systems such as supramolecules and molecular crystals. It is, however, to be noted that a reliable description of subtle noncovalent interactions requires a much higher accuracy than that of typical chemical bindings, e.g., the subchemical accuracy of 0.1 kcal/mol for small noncovalent complexes. This is a severe requirement for FNDMC based on stochastic approaches and raises the computational issues of reliable estimates of not only error bar, but also energy itself. Firstly, our recent works on several noncovalent systems are demonstrated. Then we address the issues and propose a new strategy for statistical estimates to meet the subchemical accuracy.
Rights: This document is the unedited author's version of a Submitted Work that was subsequently accepted for publication in ACS Symposium Series. Reprinted with permission from “Kenta Hongo, Ryo Maezono, ACS Symposium Series, vol.1234, Chapter 9, pp.127-143. Copyright 2016 American Chemical Society.”
URI: http://hdl.handle.net/10119/16056
Material Type: author
Appears in Collections:b11-1. 会議発表論文・発表資料 (Conference Papers)

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