Atomic forces from electronic energies via the Hellmann-Feynman theorem, with application to semiconductor (110) surface relaxation
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A method has been devised for computer simulations of covalently bonded systems, such as semiconductors. The method uses noncentral and nonlocal effective potentials generated from the electronic structure via the Hellmann-Feynman theorem. As an elementary example, the method is applied to the time-dependent relaxation of the (110) surfaces of various III-V and II-VI compound semiconductors, starting from an ideal unrelaxed surface. © 1986 The American Physical Society.
author list (cited authors)
Sankey, O. F., & Allen, R. E.