Density Functional Theory for the study of materials

A.V. GIL REBAZA; MEDINA CHANDUVÍ H.H.

Kurseong

Conferencia; 1st International e-Conference on Recent Advances in Physics and Materials Science IC-RAPMS-2020; 2020

The study of physical/chemistry properties of materials from the point of view of thequantum mechanics, imply the solution of the many-body equation where different interactions must be considered, being a barred procedure to perform. Density functional theory (DFT) is a reliable alternative for these propose, where the mathematical problem is reduced to a set of self-consisted equations, and each observable is a functional of the electronic charge density.In this presentation, we will explore the main approximations, achievements, challenges and limitations of the DFT applied to different cases, such as: when theoretical studies describe experimental research, experimental results confirm theoretical predictions, and when experiments and theoretical studies work together.