期刊
JOURNAL OF CHEMICAL PHYSICS
卷 118, 期 14, 页码 6144-6151出版社
AMER INST PHYSICS
DOI: 10.1063/1.1558476
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A unitary transformation approach to avoiding the diagonalization step in density functional theory calculations is developed into an algorithm that can scale linearly with molecular size. For target accuracy of 10(-5) in the rms rotation gradient, the average number of matrix multiples required per self-consistent field iteration is between about 35 (STO-3G) and 50 (6-31G**). This compares favorably to the existing canonical purification method. Crossovers with direct diagonalization are demonstrated for 1D alkane chains and 2D water clusters. (C) 2003 American Institute of Physics.
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