Abstract
The application of gradient-corrected exchange-correlation functionals in total-energy calculations using a plane-wave basis set is discussed. The usual form of the exchange-correlation potential includes gradients whose calculation requires the use of a high-quality representation of the density which is computationally expensive in both memory and time. These problems may be overcome by defining an exchange-correlation potential for the discrete set of grid points consistent with the discretized form of the exchange-correlation energy that is used in Car-Parrinello-type total-energy calculations. This potential can be calculated exactly on the minimum fast-Fourier-transform grid and gives improved convergence and stability as well as computational efficiency.
Keywords
Convergence (economics)Stability (learning theory)DiscretizationPhysicsBasis setStatistical physicsFast Fourier transformEnergy (signal processing)Computational physicsMathematicsMathematical analysisQuantum mechanicsComputer scienceDensity functional theoryAlgorithm
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Publication Info
- Year
- 1994
- Type
- article
- Volume
- 50
- Issue
- 7
- Pages
- 4954-4957
- Citations
- 1150
- Access
- Closed
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Cite This
J. A. White,
David M. Bird
(1994).
Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations.
Physical review. B, Condensed matter
, 50
(7)
, 4954-4957.
https://doi.org/10.1103/physrevb.50.4954
Identifiers
- DOI
- 10.1103/physrevb.50.4954