First principles methods using CASTEP

S J Clark; M D Segall; C J Pickard; P J Hasnip; M J Probert; K Refson; M C Payne

doi:10.1524/zkri.220.5.567.65075

First principles methods using CASTEP

S J Clark, M D Segall, C J Pickard, P J Hasnip, M J Probert, K Refson, M C Payne

Physics

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

Abstract

The CASTEP code for first principles electronic structure calculations will be described. A brief, nontechnical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.

Original language	English
Pages (from-to)	567-570
Number of pages	4
Journal	Zeitschrift für Kristallographie
Volume	220
Issue number	5-6
DOIs	https://doi.org/10.1524/zkri.220.5.567.65075
Publication status	Published - 2005

Bibliographical note

Reproduced with permission from the publisher.

Keywords

CASTEP Computer program
density functional theory
pseudopotentials
ab initio study
plane-wave method
computational crystallography
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
PLANE-WAVE
PSEUDOPOTENTIALS
ALGORITHM

Access to Document

10.1524/zkri.220.5.567.65075

probertm12.pdf

http://www.oldenbourg-link.com/doi/abs/10.1524/zkri.220.5.567.65075

Cite this

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title = "First principles methods using CASTEP",

abstract = "The CASTEP code for first principles electronic structure calculations will be described. A brief, nontechnical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.",

keywords = "CASTEP Computer program, density functional theory, pseudopotentials, ab initio study, plane-wave method, computational crystallography, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, PLANE-WAVE, PSEUDOPOTENTIALS, ALGORITHM",

author = "Clark, {S J} and Segall, {M D} and Pickard, {C J} and Hasnip, {P J} and Probert, {M J} and K Refson and Payne, {M C}",

note = "Reproduced with permission from the publisher.",

year = "2005",

doi = "10.1524/zkri.220.5.567.65075",

language = "English",

volume = "220",

pages = "567--570",

journal = "Zeitschrift f{\"u}r Kristallographie",

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TY - JOUR

T1 - First principles methods using CASTEP

AU - Clark, S J

AU - Segall, M D

AU - Pickard, C J

AU - Hasnip, P J

AU - Probert, M J

AU - Refson, K

AU - Payne, M C

N1 - Reproduced with permission from the publisher.

PY - 2005

Y1 - 2005

N2 - The CASTEP code for first principles electronic structure calculations will be described. A brief, nontechnical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.

AB - The CASTEP code for first principles electronic structure calculations will be described. A brief, nontechnical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.

KW - CASTEP Computer program

KW - density functional theory

KW - pseudopotentials

KW - ab initio study

KW - plane-wave method

KW - computational crystallography

KW - INITIO MOLECULAR-DYNAMICS

KW - TOTAL-ENERGY CALCULATIONS

KW - PLANE-WAVE

KW - PSEUDOPOTENTIALS

KW - ALGORITHM

U2 - 10.1524/zkri.220.5.567.65075

DO - 10.1524/zkri.220.5.567.65075

M3 - Article

SN - 0044-2968

VL - 220

SP - 567

EP - 570

JO - Zeitschrift für Kristallographie

JF - Zeitschrift für Kristallographie

IS - 5-6

ER -