Physics – Condensed Matter – Materials Science
Scientific paper
2001-07-20
Physics
Condensed Matter
Materials Science
9 pages, 2 figures, submitted to Physical Review B
Scientific paper
10.1103/PhysRevB.65.104303
A rigorous two-thermostat formulation for ab-initio molecular dynamics using the fictitious Lagrangian approach is presented. It integrates the concepts of mass renormalization and temperature control for the wave functions. The new thermostat adapts to the instantaneous kinetic energy of the nuclei and thus minimizes its influence on the dynamics. Deviations from the canonical ensemble, which are possible in the previous two-thermostat formulation, are avoided. The method uses a model for the effective mass of the wave functions, which is open to systematic improvement.
No associations
LandOfFree
Second generation wave-function thermostat for ab-initio molecular dynamics does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Second generation wave-function thermostat for ab-initio molecular dynamics, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Second generation wave-function thermostat for ab-initio molecular dynamics will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-282565