Order-method for a nonorthogonal tight-binding Hamiltonian
- 15 February 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 57 (7), 3799-3802
- https://doi.org/10.1103/physrevb.57.3799
Abstract
We have developed an order- method to calculate the total energy and atomic forces for a nonorthogonal tight-binding Hamiltonian. We have first confirmed the validity of our approach by comparing our results with the exact calculation for a small silicon cluster. The efficiency of our approach for a large system is demonstrated by determining the equilibrium configuration of a cluster using quenching and annealing techniques based on molecular dynamics.
Keywords
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