Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems

Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems

CRYSTAL is an ab initio electronic structure program, based on the linear combination of atomic orbitals, for periodic systems. This paper concerns the ability of CRYSTAL to exploit massively parallel computer hardware. A brief review of the theory, numerical implementations and parallel solutions w...

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Veröffentlicht in:Proceedings of the Royal Society. A, Mathematical, physical, and engineering sciences Mathematical, physical, and engineering sciences, 2011-07, Vol.467 (2131), p.2112-2126
Hauptverfasser: Bush, I. J., Tomić, S., Searle, B. G., Mallia, G., Bailey, C. L., Montanari, B., Bernasconi, L., Carr, J. M., Harrison, N. M.
Format: Artikel
Sprache:eng
Schlagworte:
Approximation
Atoms
Computer memory
Crystal
Crystals
Diagonal arguments
Electronic structure
Electronic Structure Calculations
Energy
Matrices
Orbitals
Scalability
Special Feature
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Beschreibung
Zusammenfassung:CRYSTAL is an ab initio electronic structure program, based on the linear combination of atomic orbitals, for periodic systems. This paper concerns the ability of CRYSTAL to exploit massively parallel computer hardware. A brief review of the theory, numerical implementations and parallel solutions will be given and some of the functionalities and capabilities highlighted. Some features that are unique to CRYSTAL will be described and development plans outlined.
ISSN:1364-5021
1471-2946
DOI:10.1098/rspa.2010.0563