First principles methods using CASTEP
Stewart J. ClarkII University of Cambridge, Department of Physics, Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE, UKMatthew SegallI University of Durham, Department of Physics, Science Laboratories, South Road, Durham, DH1 3LE, UKChris J. PickardIII University of Cambridge, Department of Materials Science and Metallurgy, Pembroke Street, Cambridge, CB2 3QZ, UKP. J. HasnipII University of Cambridge, Department of Physics, Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE, UKMatt ProbertIII University of Cambridge, Department of Materials Science and Metallurgy, Pembroke Street, Cambridge, CB2 3QZ, UKKeith RefsonRutherford Appleton Laboratories, Chilton, Didcot, Oxfordshire, OX11 0QX, UKM. C. PayneII University of Cambridge, Department of Physics, Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE, UK
2005en
ABI
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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.
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