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Cited by 270

The DOI matches its Crossref record; 26 of the 26 references it cites were found in a registry or an index.

Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids

Holzwarth, N. A. W., Matthews, G. E., Dunning, R. B., Tackett, A. R., Zeng, Y.·1997·Physical Review B
DOI 10.1103/physrevb.55.2005
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Abstract

The projector augmented-wave (PAW) method was developed by Bl\"ochl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wave functions and the ability to include upper core states in addition to valence states in the self-consistent iterations. It uses many of the same ideas developed by Vanderbilt in his ``soft pseudopotential'' formalism and in earlier work by Bl\"ochl in his ``generalized separable potentials,'' and has been successfully demonstrated for several interesting materials. We have developed a version of the PAW formalism for general use in structural and dynamical studies of materials. In the present paper, we investigate the accuracy of this implementation in comparison with corresponding results obtained using pseudopotential and linearized augmented-plane-wave (LAPW) codes. We present results of calculations for the cohesive energy, equilibrium lattice constant, and bulk modulus for several representative covalent, ionic, and metallic materials including diamond, silicon, SiC, ${\mathrm{CaF}}_{2}$, fcc Ca, and bcc V. With the exception of ${\mathrm{CaF}}_{2}$, for which core-electron polarization effects are important, the structural properties of these materials are represented equally well by the PAW, LAPW, and pseudopotential formalisms.

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Metadata

Authors
Holzwarth, N. A. W., Matthews, G. E., Dunning, R. B., Tackett, A. R., & Zeng, Y.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
1997-01-15
Volume
55
Issue
4
Pages
2005-2017
ISSN
  • 0163-1829 (ISSN-L)
  • 1095-3795
DOI
10.1103/physrevb.55.2005
OpenAlex
W1980876277
Cited by
270
References
26
FWCI
3.51
Type
journal article
Language
en
Open access
closed

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