Density functional theory can be broadly classified into two categories based on the type of potentials used. (i) Pseudo or plane wave type potentials and (ii) Gaussian type potentials. Gaussian type potentials are often used for the simulation of molecular properties and a single molecule in gas phase is generally considered for the calculations. Whereas, if your problem of interest is on physical or more precisely on solid state systems pseudo potentials are often used and packages like Quantum Espresso or VASP is used for the simulation.

Like molecular systems, in this case too, ground state calculations, geometry optimization, system properties like EPR or NMR can be calculated. Courses under this category are collected under “Solid State Systems” and the objective is not discuss the theory but to train the user to run a particular package like Quantum Espresso or VASP. The users will be taught to run different systems and to obtain meaningful results.

Presently we offer a basic course on Quantum Espresso which covers the installation and initialization of the package for free of cost.

For more information or for any queries write to us.