Mazziotti David A
Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA.
Phys Rev Lett. 2016 Oct 7;117(15):153001. doi: 10.1103/PhysRevLett.117.153001. Epub 2016 Oct 5.
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.
物理学的一个核心挑战是强关联量子系统的计算。在过去十年中，见证了无需波函数的双电子约化密度矩阵（2-RDM）变分计算的发展与应用。在本信函中，我们展示了在不增加计算成本的情况下，2-RDM计算精度提高了几个数量级。这一进展基于对2-RDM的一个重要约束——T2条件的低秩对偶公式。给出了金属链和硒化镉二聚体的计算结果。低标度的T2条件将在原子与分子、凝聚态物质以及核物理中有重要应用。
