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

D. E. Ellis; Diana Guenzburger

doi:10.1016/S0065-3276(08)60531-6

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

Physics and Astronomy

Research output: Chapter in Book/Report/Conference proceeding › Chapter

72 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 language	English (US)
Title of host publication	Advances in Quantum Chemistry
Publisher	Academic Press Inc
Pages	51-141
Number of pages	91
Edition	C
DOIs	https://doi.org/10.1016/S0065-3276(08)60531-6
State	Published - 1999

Publication series

Name	Advances in Quantum Chemistry
Number	C
Volume	34
ISSN (Print)	0065-3276

Funding

Part of the calculations reported were performed at the Cray Y-MP of the Supercomputing Center of the Universidade Federal do Rio Grande do Sul. Work supported in part by CNPq (Brasil) and by the MRSEC program of the National Science Foundation (DMR-9632472) at the Materials Research Center of Northwestern University, and through NSF Grant No. INT-9600016.

Keywords

Density functional
Electronic structure
Molecules
Solids

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1016/S0065-3276(08)60531-6

Cite this

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

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.",

keywords = "Density functional, Electronic structure, Molecules, Solids",

author = "Ellis, {D. E.} and Diana Guenzburger",

note = "Funding Information: Part of the calculations reported were performed at the Cray Y-MP of the Supercomputing Center of the Universidade Federal do Rio Grande do Sul. Work supported in part by CNPq (Brasil) and by the MRSEC program of the National Science Foundation (DMR-9632472) at the Materials Research Center of Northwestern University, and through NSF Grant No. INT-9600016.",

year = "1999",

doi = "10.1016/S0065-3276(08)60531-6",

language = "English (US)",

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AU - Guenzburger, Diana

N1 - Funding Information: Part of the calculations reported were performed at the Cray Y-MP of the Supercomputing Center of the Universidade Federal do Rio Grande do Sul. Work supported in part by CNPq (Brasil) and by the MRSEC program of the National Science Foundation (DMR-9632472) at the Materials Research Center of Northwestern University, and through NSF Grant No. INT-9600016.

PY - 1999

Y1 - 1999

N2 - 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.

AB - 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.

KW - Density functional

KW - Electronic structure

KW - Molecules

KW - Solids

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ER -

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

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