Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

1998/07/31 by Martin Fuchs, Matthias Scheffler · 4 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Rare-earth and actinide compounds #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/s0010-4655(98)00201-x

44 pages, 5 Postscript figures, epsfig, elsart, psfrag, submitted to Comput. Phys. Commun. Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.html

arxiv created 1998/07/31 · openalex publication_date 1999/06/01 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/29

Abstract

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials' transferability, either in semilocal or fully separable form, by means of simple tests carried out for the free atom. Various parameterizations of the local-density approximation and the generalized gradient approximation for exchange and correlation are implemented.

Citations

• Generalized Gradient Approximation Made Simple
• Density Functional Theory of Electronic Structure
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Ab initio molecular dynamics study of the desorption of D₂ from Si(100)
• Density-functional approximation for the correlation energy of the inhomogeneous electron gas
• On the Interaction of Electrons in Metals
• Self-interaction correction to density-functional approximations for many-electron systems
• Explicit local exchange-correlation potentials
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients
• Generalized gradient approximation for the exchange-correlation hole of a many-electron system
• Self-Consistent Equations Including Exchange and Correlation Effects
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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