Authors
Renata M Wentzcovitch
Publication date
1991/8/1
Journal
Physical Review B
Volume
44
Issue
5
Pages
2358
Publisher
American Physical Society
Description
Two fictitious Lagrangians to be used in molecular-dynamics simulations with variable cell shape and suitable to study problems like structural phase transitions are introduced. Because they are invariant with respect to the choice of the simulation cell edges and eliminate symmetry breaking associated with the fictitious part of the dynamics, they improve the physical content of numerical simulations that up to now have been done by using Parrinello-Rahman dynamics.
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