Combining The Advantages Of Semi-Direct Schemes And Linear-Scaling Self-Consistent Field Methods
MOLECULAR PHYSICS(2010)
摘要
A new stored-integral self-consistent field (SCF) scheme is presented for both Hartree-Fock (HF) and density-functional theory (DFT), which combines the advantages originally attributed to the direct and also linear-scaling SCF methods with those of traditional indirect or semi-direct approaches. By storing the density-screened two-electron integrals in the first time-consuming SCF iteration, recalculation of integrals can be almost avoided in subsequent iterations as the one-particle density matrix is shown to be quite representative for the one in later iterations. For the dominant exchange-type contractions, speed-ups of typically 1.5-3.7 are observed.
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关键词
indirect, semi-direct, stored-integral, SCF, linear-scaling, density-matrix based
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