Practical Diffusion Monte Carlo Simulations for Large Noncovalent Systems

• Hongo, Kenta

• Maezono, Ryo

抄録

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.

identifier:https://dspace.jaist.ac.jp/dspace/handle/10119/16056

収録刊行物

• ACS Symposium Series

  ACS Symposium Series 1234 127-143, 2016-12-01

  American Chemical Society

詳細情報

• CRID: 1050292572120964352
• NII論文ID: 120006718479
• ISSN: 00976156
• Web Site: http://hdl.handle.net/10119/16056
• 本文言語コード: en
• 資料種別: conference paper
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