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• W2076452062 abstract "We present a method for the calculation of ground-state total energies within density-functional theory, based upon the single-particle density-matrix formulation, which requires a computational effort which scales only linearly with system size. The difficult idempotency constraint is imposed approximately using a penalty functional constructed to allow efficient minimization. The resulting error in the total energy due to the violation of idempotency is removed by an analytic correction. The results for a system comprising 216 atoms of crystalline silicon are compared with those from a standard plane-wave code. Linear scaling to 512 atoms is also demonstrated on a workstation." @default.
• W2076452062 created "2016-06-24" @default.
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• W2076452062 date "1999-05-15" @default.
• W2076452062 modified "2023-10-16" @default.
• W2076452062 title "Corrected penalty-functional method for linear-scaling calculations within density-functional theory" @default.
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• W2076452062 doi "https://doi.org/10.1103/physrevb.59.12173" @default.
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