An overview is given of Molecular Dynamics, and numerical integration techniques, system initialization, boundary conditions, force representation, statistics, system size, and simulations duration are discussed. Examples from surface science are used to illustrate the pros and cons of the method. Two new methods are presented with which it is possible to compute reaction rates and reaction mechanisms in spite of activation barriers that are much higher than thermal energies, and results are shown for Xe desorption from Pd(100).
|Name||NATO ASI Series, Series B: Physics|
|Conference||conference; NATO Advanced Study Institute on Fundamental Aspects of Heterogeneous Catalysis Studied by Particle Beams ; (Alicante) : 1990.09.03-14; 1990-09-03; 1990-09-14|
|Period||3/09/90 → 14/09/90|
|Other||NATO Advanced Study Institute on Fundamental Aspects of Heterogeneous Catalysis Studied by Particle Beams ; (Alicante) : 1990.09.03-14|