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Basics of the Density Functional Theory (Dft) Approach

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Book Id: WPLBN0000036954
Format Type: PDF eBook
File Size: 0.1 MB
Reproduction Date: 2008
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Title: Basics of the Density Functional Theory (Dft) Approach  
Language: English
Subject: Government publications, Legislation., Government Printing Office (U.S.)
Collections: Government Library Collection
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Publisher: Government Printing Office


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Basics of the Density Functional Theory (Dft) Approach. (n.d.). Basics of the Density Functional Theory (Dft) Approach. Retrieved from

Excerpt: To calculate the ground-state electronic energy of an atomic system, one normally starts from the time-independent Schrodinger equation. In addition, the Born-Oppenheimer approximation is frequently used because it neglects the motion of the nuclei and allows calculating the total energy of the electrons in the potential created by the nuclei. Therefore, one could calculate the ground-state (lowest-energy configuration) total electronic energy from...

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