Abstract
A density functional method for electronic structure calculations of atoms, molecules and clusters has been parallelized and newly implemented in the program ParaGauss. Parallelization strategies and performance aspects are discussed. The capabilities of this new quantum chemical code, which includes an option for scalar-relativist ic calculations, are demonstrated by all-electron results for large transition metal clusters (Pd309, Au38(SH)24).
Keywords
- Electronic Structure Calculation
- Hamilton Matrix
- Density Functional Method
- Slave Process
- Modern Density Functional Theory
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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© 1999 Springer-Verlag Berlin Heidelberg
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Belling, T. et al. (1999). Quantum Chemistry on Parallel Computers: Concepts and Results of a Density Functional Method. In: Bungartz, HJ., Durst, F., Zenger, C. (eds) High Performance Scientific and Engineering Computing. Lecture Notes in Computational Science and Engineering, vol 8. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-60155-2_37
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DOI: https://doi.org/10.1007/978-3-642-60155-2_37
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-65730-9
Online ISBN: 978-3-642-60155-2
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