First principles methods using CASTEP

Zeitschrift fur Kristallographie - Crystalline Materials - Tập 220 Số 5-6 - Trang 567-570 - 2005
Stewart J. Clark1,2,3,4, Matthew Segall1,2,3,4, Chris J. Pickard1,2,3,4, Phil Hasnip1,2,3,4, Matt Probert1,2,3,4, Keith Refson5, M. C. Payne1,2,3,4
1I University of Durham, Department of Physics, Science Laboratories, South Road, Durham, DH1 3LE, UK
2II University of Cambridge, Department of Physics, Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE, UK
3III University of Cambridge, Department of Materials Science and Metallurgy, Pembroke Street, Cambridge, CB2 3QZ, UK
4IV University of York, Department of Physics, York, YO10 5DD, UK
5Rutherford Appleton Laboratories, Chilton, Didcot, Oxfordshire OX11 0QX, UK

Tóm tắt

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.

Từ khóa


Tài liệu tham khảo

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Zeitschrift fur Kristallographie - Crystalline Materials

Tập 220 Số 5-6

567-570

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