The Discrete Variational Method in Density Functional Theory and its Applications to Large Molecules and Solid-State Systems

D. E. Ellis*, Diana Guenzburger

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

69 Scopus citations

Abstract

The Discrete Variational method for molecules and clusters (DVM), in the framework of Density Functional theory, is described in detail. The numerical grids utilized, basis functions and potential are discussed, as well as spin-polarization for magnetic systems, total energy and dynamics. The relativistic version of the DV method is also described. Applications to large molecules range from porphyrins, a transition metal complex of thiophene, the circular molecule "ferric wheel" containing ten Fe atoms and other transition metal complexes investigated by fragments. Examples of relativistic calculations are given for 5d-metal complexes. Calculations for solids, represented by embedded clusters as large as 65-75 atoms, include transition metals, perovskites, silicates and rare-earth borocarbides. Properties investigated and analysed are structural, optical, hyperfine, magnetic and superconducting. The electronic structure and chemical bonds are also studied by Mulliken populations and charges, bond order, density of states and spin density maps; results are related to experimentally observed characteristics.

Original languageEnglish (US)
Title of host publicationAdvances in Quantum Chemistry
PublisherAcademic Press Inc
Pages51-141
Number of pages91
EditionC
DOIs
StatePublished - 1999

Publication series

NameAdvances in Quantum Chemistry
NumberC
Volume34
ISSN (Print)0065-3276

Keywords

  • Density functional
  • Electronic structure
  • Molecules
  • Solids

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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