An interesting property of the Perdew-Wang 91 density functional

Langlet J; Berges J; Reinhardt P

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An interesting property of the Perdew-Wang 91 density functional

机译：Perdew-Wang 91密度泛函的一个有趣特性

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摘要

The decomposition of the interaction energies is compared for fragment-based Density Functional Theory and Symmetry-Adapted Perturbation theory (SAPT). From a multitude of different functionals we obtain for hydrogen-bonded model systems a close numerical coincidence between the Pauli repulsion using the Perdew-Wang 91 functional and the correlated SAPT van der Waals terms (exchange repulsion and dispersion). (C) 2004 Elsevier B.V. All rights reserved.

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《Chemical Physics Letters》 |2004年第3期|共6页
作者
Langlet J; Berges J; Reinhardt P;
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正文语种 eng
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CORRELATION-ENERGY; ADJUSTABLE-PARAMETERS; BEHAVIOR; ACCURATE;

机译：相关能量;可调整参数;行为;精确;

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An interesting property of the Perdew-Wang 91 density functional

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