Transcription of Density Functional Theory for Beginners - Attaccalite
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Density Functional Theory for Beginners - Attaccalite
Density Functional Theory for Beginners Basic Principles and Practical Approaches Fabio Finocchi Institut des NanoSciences de Paris (INSP). CNRS and University Pierre et Marie Curie October 24, 2011. 1. To the memory of Elena, who made me feel any small progress along the completion of these notes extremely important. Contents 1 Introduction 2. 2 Basic DFT Theory 5. Why is the problem difficult .. 5. Functionals .. 6. Electron Density as the basic variable .. 7. Towards the definition of the energy Functional .. 9. Finding the ground state: total energy and electron Density .. 11. Minimizing E[n] .. 11. The Kohn-Sham equations .. 13. Computing the total energy .. 15. The Exchange-Correlation energy Functional .
Chapter 1 Introduction ... that are based upon the determination of the bonding starting from the basic theorems of quantum mechanics are called ab initio (or rst-principles) methods. They are not necessarily exact, since some ... It seems therefore highly desirable for any materials scientist to know the basics of the theory,
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