​Density functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry and materials science to investigate the electronic structure of many-body systems. Using DFT, diverse properties of a many-electron system can be determined. DFT is among the most popular and versatile methods available in condensed-matter physics, quantum chemistry computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions. Computational costs using DFT are relatively low when compared to traditional methods, such as exchange only Hartree–Fock theory and its descendants that include electron correlation.
I myself, being a computational physicist use the state-of-the-art DFT to investigate the various properties of condensed matter. In, particular, we focus on nanomaterials with applications in sustainable energy and electronics.
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RESEARCH INTERESTS
Sustainable Energy
Sustainable energy is an energy system that serves the needs of the present without compromising the ability of future generations to meet their needs.
Photocatalytic water splitting
In photocatalytic water splitting, hydrogen is produced from water using sunlight and specialized semiconductors called photoelectrochemical materials, which use light energy to directly dissociate water molecules into hydrogen and oxygen. This is a long-term technology pathway, with the potential for low or no greenhouse gas emissions.
Solid State Physics
Solid-state physics is the study of rigid matter, or solids, through methods such as quantum mechanics, crystallography, lectromagnetism, and metallurgy. It is the largest branch of condensed matter physics. Solid-state physics studies how the large-scale properties of solid materials result from their atomic-scale properties. Thus, solid-state physics forms a theoretical basis of materials science.