Interactive course Introduction to DFT

[Dmitry-Skachkov]

The interactive course "Introduction to Density Functional Theory (DFT)" is developed for Ph.D. students who are already familiar with Quantum Mechanics and have experience with one of the programming languages, Fortran, C++, Python, and want to enhance their experience with computational quantum chemistry methods.

During your work on this course you will have first impression about Density Functional Theory (DFT) and will make your own DFT code from scratch. The length of the course depends on your experience and can be completed during one month, if you already have some knowledge about DFT and computational methods of mathematical physics, or during 6-12 months if you just started study of DFT and computational methods. There is available short version of the course without intensive DFT coding. In short course you will study two computational methods to solve differential equations, like Schrödinger equation, numerically.

The course-specific requirements

• knowledge of Quantum Mechanics;
• experience with one of the high-level programming languages (Fortran, C++, Python).

The course goal

After the course you will have experience in DFT coding, will build your own DFT program from scratch, and will be able to apply this program to solve the following task:

To calculate the lowest eigenvalue and eigenfunction of an isolated C5+ ion in the local density approximation (LDA) with using Ceperley-Alder exchange-correlation functional in the Perdew-Zunger parametrization. Compare numerical DFT solution with the exact analytical solution for C5+ ion.

Go to the practical tasks