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The magic of DFT
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Advanced Theory and Simulation
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Academic year 2021/2022
- Teaching staff
- Prof. Bartolomeo Civalleri (Titolare del corso)
Dr. Jacques Kontak Desmarais (Titolare del corso) - Teaching period
- Second semester
- Type
- Elective
- Credits/Recognition
- 3 CFU
- Course disciplinary sector (SSD)
- CHIM/02 - physical chemistry
- Delivery
- Formal authority
- Language
- English
- Attendance
- Obligatory
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Sommario del corso
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Course objectives
In Quantum Mechanics a central role is played by the Schrödinger and Dirac equations and its solution: the wave function Ψ.Although we all know the meaning of Ψ, it still remains a very complicated and abstract object.But, do we really need the wave function? The magic answer is no!In this course, you will learn the magic of density functional theory (DFT) in simplifying the description of the electronic structure of atoms, molecules and solids.You will understand why DFT and its approximations (DFA) have become the workhorse quantum mechanical methods in chemistry and materials science.- Oggetto:
Program
WWW-DFT: What, Why, WhenFoundations: Hohenberg-Kohn theorems and Levy-Lieb reformulationExtensions: Spin-DFT, Current DFT, Spin-Current DFT, Time-Dependent DFTThe forge: the Kohn-Sham formalism (the hidden wave function)Under the hood: the exchange-correlation [Exc] functional (from DFT to DFA)DFA at work: performance and accuracySuggested readings and bibliography
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Koch and Holthausen, A Chemist's Guide to Density Functional Theory, 2001 Wiley‐VCH Verlag GmbH
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Note
The lectures of the course have been scheduled on5/4/22 ore 14-16 Aula Disegno (via Giuria 7) (B. Civalleri)11/4/22 ore 16-18 Aula Diagonale (via Giuria 7) (J.K. Desmarais)12/4/22 ore 16-18 Aula Diagonale (via Giuria 7) (J.K. Desmarais)21/4/22 ore 14-16 Aula Diagonale (via Giuria 7) (J.K. Desmarais)22/4/22 ore 14-16 Aula D1 (via Giuria 9) (J.K. Desmarais)27/4/22 ore 14-16 Aula D1 (via Giuria 9) (B. Civalleri)The lectures will be delivered in person, but a remote connect through Webex will be available at:B. Civalleri: https://unito.webex.com/meet/bartolomeo.civalleriJ.K. Desmarais: https://unito.webex.com/meet/
jacqueskontak.desmarais - Oggetto:
