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.

If you are interested in joining the group, please refer to the positions page.


Principal Investigator


Vamsee Voora


Response theory based method development, Fast computation of one-electron properties, Intermolecular interactions

Grad Students


Bibek Samal

Graduate Student

Electronic structure of liquids, Perovskite modeling


Pulkit Joshi

Graduate Student

Theory of metastable and driven systems



  • Dec 2020: Our work on RPA for valence and nonvalence anions is accepted in the J. Phys. Chem. Lett. .
  • May 2020: The TURBOMOLE review paper, a collaborative effort of quantum chemistry method developers, is now online.
  • Jan 2020: Graduate student Bibel Samal joins the group, and Ritaj Tyagi begins his A1 project. Welcome Bibek and Ritaj.
  • Oct 2019 : Our paper on core ionization potentials has been accepted in J. Chem. Phys.
  • July 2019: Graduate student Pulkit Joshi has joined the group. Welcome Pulkit!


Response-theory based method development.

Theoretical tools for recent advances in photoelectron spectroscopy