HR: 11:20h
AN: MR12A-05 INVITED    [Abstracts]
TI: Applications of Efficient First-Principles Methods in Mineral Sciences: the SIESTA Program
AU: * Garcia, A
EM: albertog@icmab.es
AF: Institut de Ciencia de Materials de Barcelona - CSIC, Campus de la UAB, Bellaterra, 08193, Spain
AB: The possibility of treating large systems with first-principles electronic-structure methods has opened up new opportunities in many disciplines. In particular, the SIESTA program (www.uam.es/siesta) has become quite popular and is increasingly being used by researchers in geosciences and biophysics. The code's efficiency for large problems stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the program is that its accuracy and cost can be tuned in a wide range, from very fast exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods. Even at the lower end of the range it provides a fully self-consistent solution that is more accurate than empirical approaches in problems involving charge transfer or coordination changes. Apart from computing the electronic structure (including the effects of spin), the program can perform a full range of molecular dynamics simulations (including constant-stress) and structural optimizations, making it suitable for a wide spectrum of research topics in mineral sciences, some of which will be highlighted in the talk. This presentation is supported by the European Science Foundation (ESF) under the EUROCORES Programme EuroMinScI (www.esf.org/eurominsci), through contract No. ERAS-CT-2003-980409 of the European Commission, DG Research, FP6.
UR: http://www.uam.es/siesta
DE: 0520 Data analysis: algorithms and implementation
DE: 0545 Modeling (4255)
DE: 3620 Mineral and crystal chemistry (1042)
DE: 3994 Instruments and techniques
DE: 5460 Physical properties of materials
SC: Mineral and Rock Physics [MR]
MN: 2007 Fall Meeting