Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm
Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm
复制标题
费米子二阶约简密度矩阵的半定规划算法变分计算
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
K. Fujisawa
中科院分区：
文献类型：
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作者：
Maho Nakata;H. Nakatsuji;M. Ehara;M. Fukuda;K. Nakata;K. Fujisawa
地下遗产二阶还原密度矩阵（2-RDM）用自身作为基本变量确定。作为N-值可延长性的必要条件，我们使用了按2-RDM描述的正分半精力条件P，Q和G条件。通过使用最近开发的半足限编程算法（SDPA）进行变分计算。各种闭合和开放壳原子和分子的计算能量非常出色，仅略微弹出了全CI能量。在没有任何情况下没有达到融合。计算出的属性也很好地再现了全CI结果。
The ground-state fermion second-order reduced density matrix (2-RDM) is determined variationally using itself as a basic variable. As necessary conditions of the N-representability, we used the positive semidefiniteness conditions, P, Q, and G conditions that are described in terms of the 2-RDM. The variational calculations are performed by using recently developed semidefinite programming algorithm (SDPA). The calculated energies of various closed- and open-shell atoms and molecules are excellent, overshooting only slightly the full-CI energies. There was no case where convergence was not achieved. The calculated properties also reproduce well the full-CI results.