Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory.
Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory.
复制标题
变分二电子约化密度矩阵理论对多电子量子能量准确下界的增强约束。
DOI：
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发表时间：
2016
影响因子：
8.6
通讯作者：
D. Mazziotti
中科院分区：
文献类型：
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作者：
D. Mazziotti
物理学的一个核心挑战是强关联量子系统的计算。在过去的十年中，无波函数的双电子约化密度矩阵（2-RDM）的变分计算得到了发展和应用。在这封信中，我们提出了一个数量级的改进，在2-RDM计算的准确性，而不增加其计算成本。的进步是基于一个低秩，双制定的一个重要的约束2-RDM，T2条件。计算金属链和镉硒二聚体。低标度T2条件将在原子和分子、凝聚态和核物理中有重要的应用。
A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.