About Quantum Theory of Materials (QTM) group

The elements in the periodic table and their combinations provide us with an incredible variety of materials and related physical phenomena. It is only through a detailed microscopic study of these materials, that the complex relationships between composition, structure and physical properties become apparent. Our group’s research is aimed towards unravelling these relationships, and understanding and predicting material properties at the most fundamental level using atomistic first-principles (ab initio) quantum-mechanical calculations. This falls within the purview of theoretical condensed matter physics and materials science. Material systems of interest range from bulk materials (metals, semiconductors and insulators), to those of finite size (clusters and molecules); phenomenon include structural, transport and optical properties. We are particularly interested in the study of material properties which are directly experimentally observable.

Ab initio calculations use the underlying laws of quantum-mechanics to explain material properties requiring only the atomic numbers and positions of atoms as input. The methods we use are based on density functional theory (DFT) and many-body perturbation theory (MBPT). These first-principles methods have, in the past, resulted in excellent quantitative agreement with experiment and have predicted material properties with good accuracy. However, addressing the more complex materials science problems necessitates development of newer methodologies which can answer those questions. To this effect, we are also interested in developing new methods.

We are also involved in code-development. We work on mainly three different codes : PARSEC, PARATEC and BerkeleyGW.