5 papers
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
Damian A. Scherlis, Jean-Luc Fattebert, Francois Gygi +2
The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechan…
Towards an assessment of the accuracy of density functional theory for first principles simulations of water II
E. Schwegler, G. C. Grossman, F. Gygi +1
A series of 20 ps ab initio molecular dynamic simulations of water at ambient density and temperatures ranging from 300 to 450K are presented. Both Car-Parrinello (CP) and Born-Opp…
A first principles simulation of rigid water
M. Allesch, E. Schwegler, F. Gygi +1
We present the results of Car-Parrinello (CP) simulations of water at ambient conditions and under pressure, using a rigid molecule approximation. Throughout our calculations, wate…
High-pressure molecular phases of solid carbon dioxide
S. A. Bonev, F. Gygi, T. Ogitsu +1
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent expe…
Structure and bonding of dense liquid oxygen from first principles simulations
Burkhard Militzer, Francois Gygi, Giulia Galli
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the…