Second-order Moller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix
Second-order Moller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix
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DOI：
10.1063/1.2388261
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发表时间：
2006-11-28
影响因子：
4.4
通讯作者：
Nakai, Hiromi
中科院分区：
文献类型：
--
作者：
Kobayashi, Masato;Akama, Tomoko;Nakai, Hiromi
将从杨（Yang）[《物理评论快报》66卷，1438页（1991年）]的分治（DC）哈特里 - 福克（HF）计算中得到的密度矩阵（DM）应用于HF密度矩阵的显式二阶莫勒 - 普莱斯（Moller - Plesset）微扰（MP2）能量泛函，该泛函首先由阿亚拉（Ayala）和斯库塞里亚（Scuseria）[《化学物理杂志》110卷，3660页（1999年）]提及，并由苏尔扬（Surjan）[《化学物理快报》406卷，318页（2005年）]改进为密度矩阵 - 拉普拉斯MP2。这个被称为DC - DM MP2的过程需要空穴的HF密度矩阵，对此我们以分治方式提出了两种评估方案。数值研究表明，无论采用哪种类型的空穴密度矩阵，DC - DM MP2与标准MP2的能量偏差和DC - HF与传统HF的能量偏差处于相同的数量级。还证实了DC - DM MP2的中央处理器时间比密度矩阵 - 拉普拉斯MP2的要少，因为DC - HF密度矩阵比传统密度矩阵更稀疏。（c）2006年美国物理学会。
The density matrix (DM) obtained from Yang's [Phys. Rev. Lett. 66, 1438 (1991)] divide-and-conquer (DC) Hartree-Fock (HF) calculation is applied to the explicit second-order Moller-Plesset perturbation (MP2) energy functional of the HF DM, which was firstly mentioned by Ayala and Scuseria [J. Chem. Phys. 110, 3660 (1999)] and was improved by Surjan [Chem. Phys. Lett. 406, 318 (2005)] as DM-Laplace MP2. This procedure, termed DC-DM MP2, requires the HF DM of holes, for which we propose two evaluation schemes in DC manner. Numerical studies reveal that the DC-DM MP2 energy deviation from canonical MP2 is the same order of magnitude as DC-HF energy deviation from conventional HF whichever type of hole DM is adopted. It is also confirmed that the central processing unit time of DC-DM MP2 is less than that of DM-Laplace MP2 because the DC-HF DM is sparser than conventional DM. (c) 2006 American Institute of Physics.