The LCAO approach to the embedding problem
- 10 August 1986
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 19 (22) , 4383-4391
- https://doi.org/10.1088/0022-3719/19/22/023
Abstract
The embedding method invented by Inglesfield (1981) is a method for solving the Schrodinger equation for a small but interesting part of the larger system. It is based on minimising the energy by varying the wavefunction within a closed surface surrounding the region of interest. The correct non-local energy-dependent boundary conditions on this surface then appear as a surface potential term in the functional to be varied. The authors show that in the usual LCAO Green function method there exists a way to accomplish this same embedding using a matrix operator, with structure similar to the boundary condition kernel of Inglesfield's method.Keywords
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