Kantorovich dual solution for strictly correlated electrons in atoms and molecules
Kantorovich dual solution for strictly correlated electrons in atoms and molecules
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DOI：
10.1103/physrevb.87.125106
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发表时间：
2013-03-06
影响因子：
3.7
通讯作者：
Lin, Lin
中科院分区：
文献类型：
--
作者：
Mendl, Christian B.;Lin, Lin
严格关联电子的多体库仑排斥能提供了强相互作用极限下精确的Hohenberg-Kohn交换关联泛函的直接信息。到目前为止，严格关联电子的处理一直是基于半解析公式的帮助下的comotion函数的计算。这个过程是系统特定的，并已被限制到球对称原子和严格的一维系统。我们开发了一个嵌套的优化方法，直接解决了Kantorovich对偶问题，从而有利于严格相关的电子系统，包括原子和小分子的一般治疗。DOI：10.1103/PhysRevB.87.125106
The many-body Coulomb repulsive energy of strictly correlated electrons provides direct information on the exact Hohenberg-Kohn exchange-correlation functional in the strong interaction limit. Until now the treatment of strictly correlated electrons has been based on the calculation of comotion functions with the help of semianalytic formulations. This procedure is system-specific and has been limited to spherically symmetric atoms and strictly one-dimensional systems. We develop a nested optimization method which solves the Kantorovich dual problem directly, and thus facilitates a general treatment of strictly correlated electrons for systems including atoms and small molecules. DOI: 10.1103/PhysRevB.87.125106