This is a thematic subset of my publications focusing on wavefunction based methods for simulating electron correlation. Most works here focus on selected configuration interaction methods (in collaboration with the group of Prof. Birgitta Whaley). An additional work explores improving the behavior of single-reference perturbation theory.
*indicate equal contributions as co-first authors. †indicate (co)-corresponding authors.
- Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals. (arxiv)
Adam Rettig*, Diptarka Hait*, Luke W. Bertels, and Martin Head-Gordon.
Journal of Chemical Theory and Computation 2020 16 (12), 7473–7489. - The Ground State Electronic Energy of Benzene. (arxiv)
Janus J Eriksen et.al.
Journal of Physical Chemistry Letters 2020 11 (20), 8922-8929. - Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method. (arxiv)
Norm M. Tubman, C. Daniel Freeman, Daniel S. Levine, Diptarka Hait, Martin Head-Gordon, and K. Birgitta Whaley.
Journal of Chemical Theory and Computation 2020 16 (4), 2139–2159. - CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method. (arxiv)
Daniel S. Levine, Diptarka Hait, Norman M. Tubman, Susi Lehtola, K. Birgitta Whaley, and Martin Head-Gordon.
Journal of Chemical Theory and Computation 2020 16 (4), 2340-2354. - What levels of coupled cluster theory are appropriate for transition metal systems? A study using near exact quantum chemical values for 3d transition metal binary compounds. (ChemRxiv)
Diptarka Hait, Norman M. Tubman, Daniel S. Levine, K. Birgitta Whaley, and Martin Head-Gordon.
Journal of Chemical Theory and Computation 2019 15 (10), 5370-5385.
Diptarka Hait 