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The magic of DFT

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Advanced Theory and Simulation

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Academic year 2023/2024

Teachers
Bartolomeo Civalleri (Lecturer)
Jacques Kontak Desmarais (Lecturer)
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

Schedule:
 
16/4/24 ore 14-16 AULETTA I
18/4/24 ore 14-16 AULETTA II
23/4/24 ore 14-16 AULETTA I
24/4/24 ore 14-16 AULETTA II
07/5/24 ore 14-16 AULETTA I
10/5/24 ore 14-16 AULETTA II
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