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

P.J.D. Lindan; M.J. Probert; M.D. Segall; C.J. Pickard; Phil Hasnip; S.J. Clark; M.C. Payne

doi:10.1088/0953-8984/14/11/301

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

P.J.D. Lindan, M.J. Probert, M.D. Segall, C.J. Pickard, Phil Hasnip, S.J. Clark, M.C. Payne

Physics

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	2717-2744
Number of pages	27
Journal	Journal of Physics: Condensed Matter
Volume	14
Issue number	11
DOIs	https://doi.org/10.1088/0953-8984/14/11/301
Publication status	Published - Mar 2002

Keywords

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

Access to Document

10.1088/0953-8984/14/11/301

http://dx.doi.org/10.1088/0953-8984/14/11/301

Cite this

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

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.",

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

author = "P.J.D. Lindan and M.J. Probert and M.D. Segall and C.J. Pickard and Phil Hasnip and S.J. Clark and M.C. Payne",

year = "2002",

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T2 - ideas, illustrations and the CASTEP code

AU - Lindan, P.J.D.

AU - Probert, M.J.

AU - Segall, M.D.

AU - Pickard, C.J.

AU - Hasnip, Phil

AU - Clark, S.J.

AU - Payne, M.C.

PY - 2002/3

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KW - AB-INITIO

KW - MOLECULAR-DYNAMICS

KW - OXIDE SURFACES

KW - WATER-ADSORPTION

KW - ELECTRON-GAS

KW - EARTHS CORE

KW - TIO2(110)

KW - PSEUDOPOTENTIALS

KW - SOLIDS

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