Physical Review B· 2013
Optimized norm-conserving Vanderbilt pseudopotentials
- 3,289citations
- 2013year
Short summary
A new reformulation enables systematic optimization of two-projector norm-conserving pseudopotentials for plane-wave basis convergence, improving accuracy for solid-state calculations.
AI-generated from the title and abstract; the full text is not read.
Key points
- Developed a systematic optimization method for two-projector norm-conserving pseudopotentials.
- The optimization is compatible with plane-wave basis size convergence.
- The method can be applied to positive-energy atomic scattering states and enforces pseudopotential continuity.
- Calculations for various solids show accurate prediction of lattice constants and bulk moduli compared to all-electron methods.
AI-generated from the title and abstract; the full text is not read.
Abstract
Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A reformulation of the optimization is developed, including the ability to apply it to positive-energy atomic scattering states and to enforce greater continuity in the pseudopotential. The generalization of norm conservation to multiple projectors is reviewed and recast for the present purposes. Comparisons among the results of all-electron and one- and two-projector norm-conserving pseudopotential calculations of lattice constants and bulk moduli are made for a group of solids chosen to represent a variety of types of bonding and a sampling of the periodic table.
The authors' abstract, as published at the source. Physical Review B, 2013 · DOI ↗
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Field: Atomic and Molecular Physics, and Optics
Atomic and Molecular Physics, and OpticsPhysics and Astronomy