Daoling Peng, Nils Middendorf, Florian Weigend, Markus Reiher
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. The spin-orbit coupling was taken into account for the evaluation of relativistically transformed Hamiltonian. The relativistic decoupling transformation has to be evaluated with primitive functions so that the construction of the relativistic one-electron Hamiltonian becomes the bottleneck of the whole calculation for large molecules. We apply our recently developed local DLU scheme [J. Chem. Phys. 136 (2012) 244108] to accelerate this step. With our new implementation two-component relativistic density functional calculations can be performed invoking the resolution-of-identity density-fitting approximation and (Abelian as well as non-Abelian) point group symmetries to accelerate both the exact-decoupling and the two-electron part. The capability of our implementation is illustrated at the example of silver clusters with up to 309 atoms, for which the cohesive energy is calculated and extrapolated to the bulk.
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http://arxiv.org/abs/1303.4446
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