Model for energetics of solids based on the density matrix
- 15 April 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 47 (16) , 10895-10898
- https://doi.org/10.1103/physrevb.47.10895
Abstract
We propose a model for energetics of solids, based on a direct solution for the density matrix directly from the Hamiltonian. The approach is suitable for obtaining an approximate, finite-ranged density matrix in a basis of localized orbitals. This scheme scales linearly with the size of the system, and should represent an improvement over the much-used embedded-atom, cluster-functional, and bond-order potentials.Keywords
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