md2011-06-note_Part_1

md2011-06-note_Part_1 - Molecular Dynamics simulations...

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Molecular Dynamics simulations Lecture 06: Ab Initio MD Based on “Ab Initio Molecular Dynamics” by Marx and Hutter, Cambridge Univ. Press (2009) “Electronic Structure - Basic Theory and Practical Methods” by Martins, Cambridge Univ. Press (2004) See http://www.fz-juelich.de/nic-series/volume31/marx.pdf for an earlier article on the topic by Marx. Dr. Jani Kotakoski University of Helsinki Fall 2010 Notes
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W±² D³ W´ N´´µ QM M´¶±³µ·? I Analytical MD potentials have shortcomings in their predictive power, and often fail for configurations not included in the fitting process. I Also, input from more accurate methods is required during the potential fitting process, which needs to be carried out for each pair of chemical elements in the system. I This lecture will give a short overview on methods based on quantum mechanics (QM), which can be used both within ab initio molecular dynamics methods or as input for fitting. I
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This note was uploaded on 02/14/2012 for the course CSE 6590 taught by Professor Kotakoski during the Winter '12 term at York University.

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md2011-06-note_Part_1 - Molecular Dynamics simulations...

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