IITM Workshop on Theoretical & Computational Chemistry:
Density Functional Theory

About The Workshop

Over the past several decades, density functional theory (DFT) has emerged as one of the most widely used theoretical frameworks in computational physics, chemistry, and materials science. Its success lies in achieving an exceptional balance between computational efficiency and accuracy in describing ground-state properties of many-electron systems. However, the growing availability of user-friendly computational packages has increasingly led to its use as a “black-box” tool. As a result, the ease of performing calculations has often outpaced a deeper understanding of the underlying theoretical foundations, approximations, and inherent limitations of the method.

A central objective of this workshop is therefore to bridge this gap by emphasizing the fundamental principles of DFT, including exact constraints, formal structure, and known limitations, alongside best practices for its reliable and informed application. The workshop will feature lectures by leading experts in density functional theory and related areas, covering both foundational developments and contemporary applications. The program will provide hands-on exposure to open-source DFT codes and introduce participants to selected advanced topics, including methods for excited states and many-body perturbation approaches such as the GW approximation.