Article ID Journal Published Year Pages File Type
5389586 Chemical Physics Letters 2006 4 Pages PDF
Abstract
The density purification methods: Canonical (PM), Trace correcting (TC2), and Trace resetting purification (TRS4) have been modified to return the chemical potential at negligible extra cost. The figure shows how the calculated chemical potentials are all placed close to the midpoint of the HOMO-LUMO gap.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods
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