Optimized norm-conserving Vanderbilt pseudopotentials

2013/06/19 by D. R. Hamann · 1 voice · 9 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Boron and Carbon Nanomaterials Research #Quantum Mechanics and Non-Hermitian Physics #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.88.085117

arxiv created 2013/06/19 · openalex publication_date 2013/08/19 · arxiv updated 2015/06/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04

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 new formulation 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.

Citations

• Projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
• Self-interaction correction to density-functional approximations for many-electron systems
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

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• The rich phase diagram of the prototypical iridate Ba₂IrO₄: Effective low-energy models and metal-insulator transition
• Automatic generation of input files with optimised k -point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations
• Two-dimensional non-van der Waals niobium nitride nanosheets with high-temperature two-gap superconductivity
• Dynamical multiferroicity in framework materials
• Robust cross-chain surface interstitial electronic states and doping-enhanced superconductivity in monolayer M₂N (M= Ti, Zr, Hf) electrides
• Reproducibility in density functional theory calculations of solids

Discussions

• I assume you are talking about if you have different projectors here. In this case you use a more general sort of projector where there is a double sum over projector state with a matrix mixing terms. [stackexchange, 0 points]