Quantum Chemistry on Parallel Computers: Concepts and Results of a Density Functional Method
1999; Springer Nature; Linguagem: Inglês
10.1007/978-3-642-60155-2_37
ISSN2197-7100
AutoresTh. Belling, Th. Grauschopf, Sven Krüger, Markus Mayer, Folke Nörtemann, Markus Staufer, Christoph Zenger, Notker Rösch,
Tópico(s)Catalytic Processes in Materials Science
ResumoA 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).
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