École Polytechnique

Density Functional Theory

Taught in English

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15,471 already enrolled

Course

Gain insight into a topic and learn the fundamentals

Francesco Sottile
Lucia Reining

Instructors: Francesco Sottile

4.9

(187 reviews)

Advanced level

Recommended experience

25 hours to complete
3 weeks at 8 hours a week
Flexible schedule
Learn at your own pace

What you'll learn

  • Foundation (mathematical and historical) of DFT, approximation strategies.

  • Quality and accuracy of different approximations, practical procedure to solve the equations.

  • Ready to be operative and use DFT for your own research

Details to know

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Assessments

12 quizzes

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There are 3 modules in this course

This week will introduce the Density Functional Theory concepts. The week starts from an introduction to the many-body problem, and how things could be reformulated using the electron density. We will focus on observables, in particular those most directly related to the density. Finally we will discuss the Hohenberg-Kohn theorems. A little historical detour is taken at the end, where we will follow the footprints of the first steps to introduce a functional of the density in quantum problems.

What's included

13 videos7 readings7 quizzes

This second week introduces the Kohn-Sham world, a weird and very efficient world in which independent particles are governed by equations that give the exact density. At least, in principle, for the potential felt by the independent particle is unknown, as well as pathological. Again, a brief historical point of view ends the module.

What's included

10 videos5 readings4 quizzes1 peer review

This third week tackles some more practical aspects of DFT. In particular the strategies for approximating the unknown exchange-correlation potential. Two other important points are the concept of band-gap and the practical scheme to solve the KS equations, via a self-consistent approach.

What's included

11 videos8 readings1 quiz

Instructors

Instructor ratings
4.9 (98 ratings)
Francesco Sottile
École Polytechnique
1 Course15,471 learners

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Recommended if you're interested in Physics and Astronomy

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4.9

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