We characterize the nature of “one-electron” in many-electron systems — ranging from atoms, molecules to materials — using ab initio theoretical approaches. This has direct implications towards understanding photoelectron spectroscopies and electron transfer process that are fundamental gateways to redox reactions, catalysis and solar-energy capture. Our research involves developing first-principles based theoretical formalisms, algorithms and codes that are tailored for modern supercomputers. We closely collaborate with experimental groups to tackle current problems in charge-transfer processes.
We are looking for project students, JRFs and postdoctoral candidates. More details are available in the positions page.
A study of valence and nonvalence anions using an O($N^4$) scaling approach
A combined experimental and theoretical study of the changes in electronic structure of acetic acid induced by solvation
Modular quantum chemistry suite
Investigation of X-ray photoelectron spectroscopy from molecules to liquids
Response theory based method development, Fast computation of one-electron properties, Intermolecular interactions
Electronic structure of liquids, Perovskite modeling
Theory of metastable and driven systems
Intermolecular interactions, Method development for electronic structure based molecular properties
Real-time TDDFT, Complex absorbing potentials