Hardness conservation as a new transferability criterion: Application to fully nonlocal pseudopotentials
✍ Scribed by A. Filippetti; A. Satta; David Vanderbilt; W. Zhong
- Book ID
- 101253828
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 162 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The concept of chemical hardness has been recently adopted in the framework of Kohn᎐Sham theory as a faithful ab initio measure of pseudopotential transferability. A fully self-consistent hardness theory was developed and employed to evaluate the transferability of semilocal pseudopotentials. Hardness contains most of the relevant physical information determining the transferability of pseudopotentials and is an important step forward with respect to the logarithmic derivative analysis. We discuss the main features of chemical hardness and the relations between chemical hardness and the original definitions of absolute and local hardness. We then apply the new criterion to investigate the transferability of fully nonlocal Kleinman᎐Bylander pseudopotentials. Hardness conservation allows us to obtain a meaningful comparison between them and the conventional norm-conserving ones and gives us a criterion to improve the pseudopotential transferability of fully nonlocal pseudopotentials by suitably resetting their local part.