First-principles simulation:ideas, illustrations and the CASTEP code

M D Segall, P J D Lindan, M J Probert, Christopher James Pickard, P J Hasnip, S J Clark, M C Payne

Research output: Contribution to journalArticlepeer-review

8766 Citations (Scopus)

Abstract

First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a brief review of the theory, examining the strengths and weaknesses of its implementation, and illustrating some of the ways simulators approach problems through a small case study. I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code.

Original languageEnglish
Pages (from-to)2717-2744
Number of pages28
JournalJournal of Physics: Condensed Matter
Volume14
DOIs
Publication statusPublished - 25 Mar 2002

Keywords

  • TOTAL-ENERGY CALCULATIONS
  • AB-INITIO
  • MOLECULAR-DYNAMICS
  • OXIDE SURFACES
  • WATER-ADSORPTION
  • ELECTRON-GAS
  • EARTHS CORE
  • TIO2(110)
  • PSEUDOPOTENTIALS
  • SOLIDS

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