Current Research
My research falls under the broader area of electronic structure theory and quantum chemistry. The prime objective is to compute the energy spectrum and properties of an interacting many electron system such as a molecule, solids, etc. It is impossible to obtain the exact properties even for a realistic system with a few electrons, and that too with the best (classical) computational resources. In our research, we try to develop a series of approximate mathematical schemes to compute such properties with reasonable accuracy in a feasible computational time.
Some of the projects I have recently been working on are:
- Study thermal properties in molecules and model electronic systems by constructing finite temperature generalization of ground-state quantum chemistry methods such as configuration interaction and coupled cluster.
- Developing techniques to utilize quantum computing resources in electronic structure theory.
Publications
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Wave function methods for canonical ensemble thermal averages in correlated many-electron systems, Gaurav Harsha, Thomas M. Henderson and Gustavo E. Scuseria, J. Chem. Phys. 153, 124115 (2020) (arXiv:2007.11702)
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Thermofield theory for finite-temperature coupled cluster, Gaurav Harsha, Thomas M. Henderson and Gustavo E. Scuseria, J. Chem. Theory Comput. 15, 6127-6136 (2019) (arXiv:1907.11286 [chem-ph])
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Thermofield theory for finite-temperature quantum chemistry, Gaurav Harsha, Thomas M. Henderson and Gustavo E. Scuseria, J. Chem. Phys. 150, 154109 (2019) (arXiv:1901.06753)
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On the difference between variational and unitary coupled cluster theories, Gaurav Harsha, Toru Shiozaki and Gustavo E. Scuseria, J. Chem. Phys. 148, 044107 (2018)