Quantum chemistry without wave functions: two-electron reduced density matrices.
Quantum chemistry without wave functions: two-electron reduced density matrices.
复制标题
没有波函数的量子化学：二电子约化密度矩阵。
DOI：
10.1021/ar050029d
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发表时间：
2006
影响因子：
18.3
通讯作者：
D. Mazziotti
中科院分区：
文献类型：
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作者：
D. Mazziotti
50年来，直接计算基态双电子约化密度矩阵（2-RDM）的进展一直受到阻碍，因为无法将2-RDM约束为N电子波函数。理论和优化的最新进展实现了2-RDM的直接计算。一个变分2-RDM程序，使用一阶半定规划，已被证明捕捉多参考相关效应的重要非平衡几何[Mazziotti，物理。2004，93，No. 213001]。这种方法出现在研究的非变分计算的2-RDM的收缩薛定谔方程。这两种方法将被讨论和说明。
For 50 years, progress toward the direct calculation of the ground-state two-electron reduced density matrix (2-RDM) was stymied from an inability to constrain the 2-RDM to represent an N-electron wave function. Recent advances in theory and optimization have realized the direct calculation of the 2-RDM. A variational 2-RDM procedure, using first-order semidefinite programming, has been shown to capture multireference correlation effects important at nonequilibrium geometries [Mazziotti, Phys. Rev. Lett. 2004, 93, No. 213001]. This method emerged from research on a nonvariational calculation of the 2-RDM by the contracted Schrödinger equation. Both approaches will be discussed and illustrated.