Abstract
It is shown that by exploiting auxiliary or projector-basis functions as a local representation of plane waves, highly efficient implementations of several band-structure techniques can be obtained. Examples are nonlocal pseudopotential methods with (1) plane-wave and (2) mixed (plane waves plus local orbitals) basis sets, and the all-electron (3) linearized-augmented-plane-wave and (4) extended linearized-augmented-plane-wave methods. The computation in all of the proposed techniques scales as ${\mathit{N}}^{2}$ln(N), where N is the number of atoms in the unit cell. Early calculations are presented for the plane-wave and mixed-basis approaches.
Keywords
Plane waveBasis (linear algebra)PseudopotentialBasis functionPhysicsPlane (geometry)ProjectorWave functionBasis setScalingComputationMathematical analysisComputational physicsQuantum mechanicsGeometryMathematicsOpticsAlgorithmDensity functional theory
Affiliated Institutions
Related Publications
Nonlocal pseudopotentials in molecular-dynamical density-functional theory: Application to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
Silicon dioxide is fundamental in geology, in the electronic materials industry, and in the glass industry. We have carried out an ab initio total energy minimization study of t...
Projector augmented-wave method
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural wa...
From ultrasoft pseudopotentials to the projector augmented-wave method
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energ...
Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set
We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the applicatio...
Symmetry and Free Electron Properties of the Gallium Energy Bands
Atomic arrangement, unit cell, and Brillouin zone of metallic gallium are described, including notations for the various symmetry directions. The point and space groups are disc...
Publication Info
- Year
- 1992
- Type
- article
- Volume
- 46
- Issue
- 20
- Pages
- 13065-13072
- Citations
- 22
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
22
OpenAlex
0
Influential
23
CrossRef
Cite This
David J. Singh,
Henry Krakauer,
C. Haas
et al.
(1992).
Projector-basis technique and Car-Parrinello scaling in mixed-basis, linearized-augmented-plane-wave, and extended linearized-augmented-plane-wave electronic-structure methods.
Physical review. B, Condensed matter
, 46
(20)
, 13065-13072.
https://doi.org/10.1103/physrevb.46.13065
Identifiers
- DOI
- 10.1103/physrevb.46.13065
- PMID
- 10003345