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) |
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Pages | 10476 |
Number of pages | 1 |
State | Published - 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 |
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Country/Territory | United States |
City | Cincinnati, OH |
Period | 10/30/05 → 11/4/05 |