Approaches for Controlling the Temperature and Pressure Range in Generalized NPT Ensembles

Hideo Doi, Kenji Yasuoka

研究成果: Article査読

抄録

Isobaric-multithermal and multibaric-isothermal methods are powerful methods for sampling in a wide energy and/or volume space. A finite temperature or pressure is required to study phase diagrams and many properties of many types of systems. However, it is difficult to control the temperature or pressure range because these systems move randomly in energy or volume space. Here, we develop a method to control the temperature range in the isobaric-multithermal ensemble and a method to control the pressure range in the multibaric-isothermal ensemble. These methods have the advantage of adequately determining the weight factor to create the multicanonical ensemble and can be applied to study thermodynamic properties.

本文言語English
ページ(範囲)4370-4376
ページ数7
ジャーナルJournal of Chemical Theory and Computation
11
9
DOI
出版ステータスPublished - 2015 9 8

ASJC Scopus subject areas

  • 物理化学および理論化学
  • コンピュータ サイエンスの応用

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