First principles methods using CASTEP

Keith Refson; Chris J Pickard; Stewart J Clark; Matthew D. Segall; Michael Payne; Phil J Hasnip; Matt Probert

doi:10.1524/zkri.220.5.567.65075

First principles methods using CASTEP

Keith Refson, Chris J Pickard, Stewart J Clark, Matthew D. Segall, Michael Payne, Phil J Hasnip, Matt Probert

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

Abstract

The CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical 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
Journal	Zeitschrift für Kristallographie - Crystalline Materials
Volume	220
Issue number	5-6
DOIs	https://doi.org/10.1524/zkri.220.5.567.65075
Publication status	Published - 25 Sept 2009

Access to Document

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, non-technical 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.",

author = "Keith Refson and Pickard, {Chris J} and Clark, {Stewart J} and Segall, {Matthew D.} and Michael Payne and Hasnip, {Phil J} and Matt Probert",

year = "2009",

month = sep,

day = "25",

doi = "10.1524/zkri.220.5.567.65075",

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T1 - First principles methods using CASTEP

AU - Refson, Keith

AU - Pickard, Chris J

AU - Clark, Stewart J

AU - Segall, Matthew D.

AU - Payne, Michael

AU - Hasnip, Phil J

AU - Probert, Matt

PY - 2009/9/25

Y1 - 2009/9/25

N2 - The CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical 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, non-technical 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.

U2 - 10.1524/zkri.220.5.567.65075

DO - 10.1524/zkri.220.5.567.65075

M3 - Article

VL - 220

JO - Zeitschrift für Kristallographie - Crystalline Materials

JF - Zeitschrift für Kristallographie - Crystalline Materials

IS - 5-6

ER -