通信：四分量密度矩阵重整化群
Communication: four-component density matrix renormalization group.
作者信息
Knecht Stefan, Legeza Örs, Reiher Markus
机构信息
ETH Zürich, Laboratory of Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
Strongly Correlated Systems "Lendület" Research Group, Wigner Research Center for Physics, H-1525 Budapest, Hungary.
出版信息
J Chem Phys. 2014 Jan 28;140(4):041101. doi: 10.1063/1.4862495.
We present the first implementation of the relativistic quantum chemical two- and four-component density matrix renormalization group algorithm that includes a variational description of scalar-relativistic effects and spin-orbit coupling. Numerical results based on the four-component Dirac-Coulomb Hamiltonian are presented for the standard reference molecule for correlated relativistic benchmarks: thallium hydride.
我们展示了相对论量子化学二分量和四分量密度矩阵重整化群算法的首次实现，该算法包含了标量相对论效应和自旋轨道耦合的变分描述。给出了基于四分量狄拉克 - 库仑哈密顿量，针对相关相对论基准测试的标准参考分子氢化铊的数值结果。
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