3. Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications

  1. Jeffrey R. Reimers
  1. Eric Bylaska1,
  2. Kiril Tsemekhman2,
  3. Niranjan Govind1 and
  4. Marat Valiev1

Published Online: 5 JUL 2011

DOI: 10.1002/9780470930779.ch3

Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

How to Cite

Bylaska, E., Tsemekhman, K., Govind, N. and Valiev, M. (2011) Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications, in Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology (ed J. R. Reimers), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470930779.ch3

Author Information

  1. 1

    William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington, USA

  2. 2

    University of Washington, Seattle, Washington, USA

Publication History

  1. Published Online: 5 JUL 2011
  2. Published Print: 8 AUG 2011

ISBN Information

Print ISBN: 9780470487884

Online ISBN: 9780470930779

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Keywords:

  • large-scale plane-wave-based density functional theory - parallelization and applications;
  • failures, erroneous self-interaction - DFT exchange–correlation functionals, nonlocal exchange;
  • wavefunction optimization - Kohn–Sham energy functional, and direct minimization approach

Summary

This chapter contains sections titled:

  • Introduction

  • Plane-Wave Basis Set

  • Pseudopotential Plane-Wave Method

  • Charged Systems

  • Exact Exchange

  • Wavefunction Optimization for Plane-Wave Methods

  • Car–Parrinello Molecular Dynamics

  • Parallelization

  • AIMD Simulations of Highly Charged Ions in Solution

  • Conclusions

  • References