Quantum-mechanical cluster-lattice interaction in crystal simulation: Hartree-Fock method
Document Type
Article
Publication Date
1-1-1988
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. © 1988 The American Physical Society.
Publication Title
Physical Review B
Recommended Citation
Kunz, A.,
&
Vail, J.
(1988).
Quantum-mechanical cluster-lattice interaction in crystal simulation: Hartree-Fock method.
Physical Review B,
38(2), 1058-1063.
http://doi.org/10.1103/PhysRevB.38.1058
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10000
