Modified recursion method for an efficient force computation in transition metals
- 1 January 1987
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 17 (1) , 87-98
- https://doi.org/10.1088/0305-4608/17/1/014
Abstract
The full recursion method of V Heine and co-workers (1980) has been modified with a simple approximation for calculating the local density of states in the tight-binding model. The efficiency of this approximation has been tested on atoms in a dislocated molybdenum lattice. The computation time has been reduced by a factor of 200 without substantial sacrifice of the accuracy of the force.Keywords
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