Localized density matrix minimization and linear-scaling algorithms
نویسندگان
چکیده
منابع مشابه
Failure of Density-matrix Minimization Methods for Linear-scaling Density-functional Theory Using the Kohn Penalty-functional
We examine the recently-proposed scheme W. Kohn, Phys. Rev. Lett. 76, 3168 (1996)] for performing linear-scaling calculations within density-functional theory by direct minimization with respect to the single-particle density-matrix using a penalty-functional to exactly enforce the idempotency constraint. We show that such methods are incompatible with standard minimization algorithms (using co...
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ژورنال
عنوان ژورنال: Journal of Computational Physics
سال: 2016
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2016.02.076