Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory.
Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory.
复制标题
约束配对平均场理论。
DOI：
10.1063/1.3490478
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
A. Savin
中科院分区：
文献类型：
--
作者：
T. Tsuchimochi;T. M. Henderson;G. Scuseria;A. Savin
我们以前开发的约束配对平均场理论（CPMFT）的映射到一个不受限制的Hartree-Fock（UHF）型方法，如果一个施加相应的对约束的相关问题，迫使占领数发生成对添加到一个。在这个新版本中，CPMFT具有标准独立粒子模型的所有优点（轨道和轨道能量，仅举几例），但与UHF不同，它可以将多原子分子解离为正确的基态限制的开壳层Hartree-Fock原子或碎片。
Our previously developed constrained-pairing mean-field theory (CPMFT) is shown to map onto an unrestricted Hartree-Fock (UHF) type method if one imposes a corresponding pair constraint to the correlation problem that forces occupation numbers to occur in pairs adding to one. In this new version, CPMFT has all the advantages of standard independent particle models (orbitals and orbital energies, to mention a few), yet unlike UHF, it can dissociate polyatomic molecules to the correct ground-state restricted open-shell Hartree-Fock atoms or fragments.