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Chem. Rev.ÉϵÄ×ÛÊöÎÄÕ£¬ÏàÐŶԼÆËãÎïÀí¡¢»¯Ñ§µÄÅóÓÑ»áÓаïÖú£¡ Contents I. Introduction: Conceptual vs Fundamental and Computational Aspects of DFT 1793 II. Fundamental and Computational Aspects of DFT 1795 A. The Basics of DFT: The Hohenberg-Kohn Theorems 1795 B. DFT as a Tool for Calculating Atomic and Molecular Properties: The Kohn-Sham Equations 1796 C. Electronic Chemical Potential and Electronegativity: Bridging Computational and Conceptual DFT 1797 III. DFT-Based Concepts and Principles 1798 ........... Á¬½Ó£ºhttp://www.91files.com/?L6UZJBQGAIPTBGW7YGQX |
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