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Real-space orthogonal projector-augmented-wave method
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DOI：10.1103/PhysRevB.102.195118.png)
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Abstract
En 中文
The projector-augmented-wave (PAW) method of Blochl makes smooth but nonorthogonal orbitals. Here we show how to make a PAW orthogonal using a cheap transformation of the wave functions. We show that the resulting orthogonal PAW (OPAW), applied for density functional theory, reproduces (for a large variety of solids) band gaps from the ABINIT package. OPAW combines the underlying orthogonality of norm-conserving pseudopotentials with the large grid spacings and small energy cutoffs in PAW. The OPAW framework can also be combined with other electronic structure theory methods.
Keywords:
ELECTRONIC-STRUCTURE CALCULATIONS
ULTRASOFT PSEUDOPOTENTIALS
PAW CODE
Journal
IF:
3.7
Papers:
15.4W
Citations:
41.0W
