A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules
- 1 October 1995
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 103 (13) , 5674-5678
- https://doi.org/10.1063/1.470549
Abstract
A density matrix divide‐and‐conquer method is proposed for electronic structure calculation of large molecules. It is based on partition of density matrix and thus applicable to both density‐functional and Hartree–Fock method. Compared to the original formulation with electron density, the present method is more efficient and as accurate.Keywords
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