Order-Ndensity-matrix electronic-structure method for general potentials
نویسندگان
چکیده
منابع مشابه
Order-N density-matrix electronic-structure method for general potentials.
A new order-N method for calculating the electronic structure of general (nontight-binding) potentials is presented. The method uses a combination of the “purification”-based approaches used by Li, Nunes and Vanderbilt, and Daw, and a representation of the density matrix based on “travelling basis orbitals”. This method gives a total energy form that has the form of a cubic multicomponent Landa...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1995
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.51.13935