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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 onthefly. I This lecture, however, concentrates on classical analytical potentials in the form of pair potentials . I In these models, we apply the BornOppenheimer 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 interatomic 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.
 Winter '12
 Kotakoski

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