5. Density Functional Approach to the Electronic Structure of Matter

  1. N. Sukumar1,2
  1. N. Sukumar1,2

Published Online: 24 SEP 2012

DOI: 10.1002/9781118431740.ch5

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

How to Cite

Sukumar, N. (2012) Density Functional Approach to the Electronic Structure of Matter, in A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (ed N. Sukumar), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118431740.ch5

Editor Information

  1. 1

    Department of Chemistry, Shiv Nadar University, India

  2. 2

    Rensselaer Exploratory Center for Cheminformatics Research, Troy, NY, USA

Author Information

  1. 1

    Department of Chemistry, Shiv Nadar University, India

  2. 2

    Rensselaer Exploratory Center for Cheminformatics Research, Troy, NY, USA

Publication History

  1. Published Online: 24 SEP 2012
  2. Published Print: 26 OCT 2012

ISBN Information

Print ISBN: 9780470769003

Online ISBN: 9781118431740

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Keywords:

  • density functional to electronic structure of matter;
  • Hohenberg–Kohn theorems on questions of N- and v-representability;
  • exchange-correlation hole, electrons and Fermi–Dirac, and avoiding opposites;
  • Kohn–Sham effective potential, as the electrostatic potential;
  • exchange-correlation functional on macroscopic polarization, “near-sightedness”

Summary

This chapter contains sections titled:

  • The Hohenberg-Kohn Theorems

  • The Chemical Potential

  • The Exchange-Correlation Hole

  • The Kohn-Sham Equation

  • A Matter of Phase

  • Acknowledgment

  • References