Designed nonlocal pseudopotentials for enhanced transferability
Nicholas J. Ramer, Andrew M. Rappe
TL;DR
This paper introduces a novel pseudopotential generation method that enhances transferability by optimizing the local potential form, demonstrated through improved accuracy for calcium atomic pseudopotentials.
Contribution
The paper presents a new approach to generate nonlocal pseudopotentials with better transferability by adjusting the local potential component within the Kleinman-Bylander framework.
Findings
Improved agreement with all-electron calculations for calcium pseudopotentials
Validation through configuration testing and chemical hardness
Enhanced transferability over previous pseudopotential methods
Abstract
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48, 1425 (1982)]. By adjusting the functional form of the local potential, we are able to improve the agreement with all-electron calculations. Results are presented for the Ca atomic pseudopotential. Configuration testing, logarithmic derivatives and chemical hardness all confirm the accuracy of these new pseudopotentials.
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