6. Electronic Structure Calculations

  1. Mark F. Horstemeyer

Published Online: 11 JUN 2012

DOI: 10.1002/9781118342664.ch6

Integrated Computational Materials Engineering (ICME) for Metals: Using Multiscale Modeling to Invigorate Engineering Design with Science

Integrated Computational Materials Engineering (ICME) for Metals: Using Multiscale Modeling to Invigorate Engineering Design with Science

How to Cite

Horstemeyer, M. F. (2012) Electronic Structure Calculations, in Integrated Computational Materials Engineering (ICME) for Metals: Using Multiscale Modeling to Invigorate Engineering Design with Science, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118342664.ch6

Publication History

  1. Published Online: 11 JUN 2012
  2. Published Print: 13 JUL 2012

ISBN Information

Print ISBN: 9781118022528

Online ISBN: 9781118342664

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Keywords:

  • electronic structure calculations;
  • wave–particle duality, for electronic scale computations;
  • DFT use, direct solution of Schrödinger equation not being feasible;
  • nonlinear KS equations, noninteracting “electrons” in effective local potential;
  • DFT, for fermions via its density, and not via a many-body wave function

Summary

This chapter contains sections titled:

  • Introduction

  • Why Quantum Mechanics?

  • Theoretical Background

  • Postulates of Quantum Mechanics

  • Prior to Density Functional Theory (DFT)

  • DFT

  • Upscaling: Bridging the Electron Level to the Atom Level

  • Summary

  • Bibliography

  • Cited References

  • Uncited References