Elongation method with cutoff technique for linear SCF scaling
Elongation method with cutoff technique for linear SCF scaling
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DOI：
10.1002/qua.20448
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发表时间：
2005-04-20
影响因子：
2.2
通讯作者：
Aoki, Y
中科院分区：
文献类型：
--
作者：
Korchowiec, J;Gu, FL;Aoki, Y
伸长方法使用局部性的概念，并在区域局部化的分子轨道基组中工作。在这种方法中，系统被划分为几个冻结的片段和一个活跃的。如果给定的冻结碎片和活性空间之间的耦合足够小，人们可以开发一个截断方案，以便在所有进一步的计算中有效地丢弃前者。在Hartree-Fock水平上，许多双电子积分因此被消除，从而减少了自洽场计算时间。在四个聚甘氨酸构象的测试计算中，具有适当的默认耦合阈值，截止误差非常小和/或与正常伸长计算相当。另一方面，对于20个残基的计算时间是正常Hartree-Fock处理的计算时间的五分之一，并且随着残基的数量线性地（或者甚至次线性地）缩放。(c)2005 Wiley Periodicals，Inc.
The elongation method uses the concept of locality and works in a regionally localized molecular orbital basis set. In this method the system is partitioned into several frozen fragments and an active one. If the coupling between a given frozen fragment and the active space is small enough, one can develop a cutoff scheme for effectively discarding the former in all further calculations. At the Hartree-Fock level many two-electron integrals are thereby eliminated, leading to a reduction in self-consistent field computation time. In test calculations on four polyglycine conformers, with an appropriate default threshold for coupling, the cutoff error is very small and/ or comparable to that of a normal elongation calculation. On the other hand, the computation time for 20 residues is a factor of 5 less than that of a normal Hartree-Fock treatment and scales linearly (or even sublinearly) with the number of residues. (c) 2005 Wiley Periodicals, Inc.