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Oggetto:

The magic of DFT

Oggetto:

Advanced Theory and Simulation

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Academic year 2021/2022

Teachers
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.
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Program

WWW-DFT: What, Why, When
 
Foundations: Hohenberg-Kohn theorems and Levy-Lieb reformulation
 
Extensions: Spin-DFT, Current DFT, Spin-Current DFT, Time-Dependent DFT 
 
The 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 accuracy

Suggested 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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Notes

The lectures of the course have been scheduled on
 
  5/4/22 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:
 

J.K. Desmarais: https://unito.webex.com/meet/jacqueskontak.desmarais

 
Enroll
  • Open
    Enrollment opening date
    07/02/2022 at 00:00
    Enrollment closing date
    30/09/2022 at 00:00
    Oggetto:
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