Ab initio construction of Yang's divide-and-conquer method
✍ Scribed by Zhongxiang Zhou
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 260 KB
- Volume
- 203
- Category
- Article
- ISSN
- 0009-2614
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## Abstract The divide‐and‐conquer (DC) method, which is one of the linear‐scaling methods avoiding explicit diagonalization of the Fock matrix, has been applied mainly to pure density functional theory (DFT) or semiempirical molecular orbital calculations so far. The present study applies the DC m
## Abstract A two‐level hierarchical parallelization scheme including the second‐order Møller–Plesset perturbation (MP2) theory in the divide‐and‐conquer method is presented. The scheme is a combination of coarse‐grain parallelization assigning each subsystem to a group of processors, with fine‐gra
In this paper a novel density functional theory code is described that implements Yang's divide-and-conquer approach in the framework of the discrete variational method. The primary aim of the software is the rapid computation of approximate electron densities and density of states for a given arran