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http://dx.doi.org/10.5012/bkcs.2003.24.6.837

Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended Lagrangian Methods Using Atom Centered Basis Functions  

Schlegel, H. Bernhard (Department of Chemistry, Wayne State University)
Publication Information
Bulletin of the Korean Chemical Society / v.24, no.6, 2003 , pp. 837-842 More about this Journal
Abstract
In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed “on the fly” using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.
Keywords
Ab initio molecular dynamics; Direct classical trajectory calculations; Born-Oppenheimer dynamics; Extended Lagrangian dynamics; ADMP;
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