Extended Lagrangian free energy molecular dynamics

Extended free energy Lagrangians are proposed for first principles molecular dynamics simulations at finite electronic temperatures for plane-wave pseudopotential and local orbital density matrix-based calculations. Thanks to the extended Lagrangian description, the electronic degrees of freedom can...

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Bibliographic Details

Published in:	The Journal of chemical physics Vol. 135; no. 16; p. 164111
Main Authors:	Niklasson, Anders M N, Steneteg, Peter, Bock, Nicolas
Format:	Journal Article
Language:	English
Published:	United States 28-10-2011
Subjects:	Electrons Molecular Dynamics Simulation Quantum Theory Thermodynamics
Online Access:	Get more information
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