Kantorovich dual solution for strictly correlated electrons in atoms and molecules

Christian B. Mendl; Lin Lin2

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Kantorovich dual solution for strictly correlated electrons in atoms and molecules

机译：原子和分子中严格相关的电子的Kantorovich对偶解

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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.

机译：严格相关的电子的多体库仑排斥能提供有关在强相互作用极限下确切的Hohenberg-Kohn交换相关函数的直接信息。到目前为止，在半解析公式的帮助下，严格关联电子的处理一直基于运动函数的计算。此过程是系统特定的，并且仅限于球对称原子和严格的一维系统。我们开发了一种嵌套优化方法，可以直接解决Kantorovich对偶问题，从而有助于对包括原子和小分子的系统中严格相关的电子进行一般处理。

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《Physical review》 |2013年第12期|125106.1-125106.6|共6页
作者
Christian B. Mendl; Lin Lin2;
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作者单位

Mathematics Department, Technische Universitaet Muenchen, Boltzmannstrasse 3, 85748 Garching bei Muenchen, Germany;

Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA;

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正文语种 eng
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strongly correlated electron systems; heavy fermions;

机译：强相关电子系统;重费米子;

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7. Towards the Kantorovich dual solution for strictly correlated electrons in atoms and molecules [O] . Mendl, Christian B., Lin, Lin 2013

机译：对于严格相关电子的Kantorovich双解决方案在原子和分子中

Kantorovich dual solution for strictly correlated electrons in atoms and molecules

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