md2011-04-note_Part_1

md2011-04-note_Part_1 - Molecular Dynamics simulations...

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Unformatted text preview: Molecular Dynamics simulations Lecture 04: Pair Potentials and Force Calculations Dr. Jani Kotakoski University of Helsinki Fall 2011 Notes C P F I In MD simulations, interactions between particles are typically presented with potential functions or functionals with free parameters. I The free parameters are fitted to experimental data or more accurate calculations. I Another option is to directly use quantum mechanical models for calculating the forces on-the-fly. I This lecture, however, concentrates on classical analytical potentials in the form of pair potentials . I In these models, we apply the Born-Oppenheimer approximation to simplify the interactions (electrons are assumed to be always in the ground state), and the interaction strength depends only on the interatomic separation. Notes I As has already been pointed out, a typical way to construct a inter-atomic potential is to split it first in parts: U ( r ) = X i U 1 ( r i ) + X i , j U 2 ( r i , r j ) + X i , j , k U 3 ( r 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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md2011-04-note_Part_1 - Molecular Dynamics simulations...

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