First principles Monte Carlo simulations of water and hydrogen fluoride

Matthew J. McGrath, J. Ilja Siepmann, I. F.Will Kuo, Christopher J. Mundy

Research output: Contribution to conferencePaperpeer-review

Abstract

This presentation will describe recent efforts aimed at developing an efficient Monte Carlo program for first principles (based on density functional theory) simulations in the canonical, isobaric-isothermal, and Gibbs ensembles. To this extent, configurational-bias and aggregation-volume-bias Monte Carlo techniques and pre-sampling using an approximate potential are combined with the Quickstep energy routine of the electronic structure program CP2K. The results of first principles Monte Carlo simulations for the vapor-liquid coexistence curve of water and the aggregation of hydrogen fluoride in its superheated vapor phase will be presented.

Original languageEnglish (US)
Pages10476
Number of pages1
StatePublished - 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005

Other

Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
Country/TerritoryUnited States
CityCincinnati, OH
Period10/30/0511/4/05

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