ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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. © 1997 John Wiley & Sons, Inc.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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