First principles Monte Carlo simulations of water and hydrogen fluoride

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

First principles Monte Carlo simulations of water and hydrogen fluoride

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

Chemistry (Twin Cities)

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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 language	English (US)
Title of host publication	05AIChE
Subtitle of host publication	2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings
Number of pages	1
State	Published - Dec 1 2005
Event	05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States Duration: Oct 30 2005 → Nov 4 2005

Other

Other	05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
Country/Territory	United States
City	Cincinnati, OH
Period	10/30/05 → 11/4/05

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AB - 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.

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ER -

First principles Monte Carlo simulations of water and hydrogen fluoride

Abstract

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