Quantum-mechanical cluster-lattice interaction in crystal simulation: Hartree-Fock method
- 15 July 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 38 (2), 1058-1063
- https://doi.org/10.1103/physrevb.38.1058
Abstract
The problem of describing quantum mechanically a region of interest in an otherwise extended lattice is discussed for nonmetallic solids. A localizing potential to accomplish this is described, and its implications for the total-energy algorithm are analyzed. A spurious tunneling effect that may arise with a finite embedding lattice is also discussed. DOI: http://dx.doi.org/10.1103/PhysRevB.38.1058 © 1988 The American Physical SocietyKeywords
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