Publications

2025
Discovering topological phases in gray-Tin
Gaurav Harsha, Selina Dirnböck, Emanuel Gull, Vojtěch Vlček and Dominika Zgid
Summary: Employed first-principles fully self-consistent, relativistic GW (scGW) to discover new topological phases in gray-Tin. We recovered the experimentally observed zero-gap semiconductor and the strain-induced topological insulator and Dirac semimetal phases, while also predicting new trivial and topological insulators and a Dirac semimetal phase, further demonstrating the versatility of $\alpha$-Sn for band engineering.
arXiv
Performance of wave function and Green's function methods for non-equilibrium many-body dynamics
Cian C. Reeves, Gaurav Harsha, Avijit Shee, Yuanran Zhu, Thomas Blommel, Chao Yang, K. Birgitta Whaley, Dominika Zgid and Vojtěch Vlček
Phys. Rev. Res. 7, 023002 (2025) arXiv
Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids
Sergei Iskakov, Chia-Nan Yeh, Pavel Pokhilko, Yang Yu, Lei Zhang, Gaurav Harsha, Vibin Abraham, Ming Wen, Munkhorgil Wang, Jacob Adamski, Tianran Chen, Emanuel Gull and Dominika Zgid
Comput. Phys. Commun. 306 (2025) 109380 arXiv
2024
Quasiparticle and fully self-consistent GW methods: An unbiased analysis using Gaussian orbitals
Gaurav Harsha, Vibin Abraham, Ming Wen and Dominika Zgid
Phys. Rev. B 110, 235146 (2024) arXiv
Challenges with relativistic GW calculations in solids and molecules
Gaurav Harsha, Vibin Abraham and Dominika Zgid
Faraday Discuss., 2024, 254, 216–238 arXiv
Relativistic Fully Self-Consistent GW for Molecules: Total Energies and Ionization Potentials
Vibin Abraham, Gaurav Harsha and Dominika Zgid
J. Chem. Theory Comput. 2024, 20, 11, 4579–4590 arXiv
2023
Comparing Self-Consistent GW and Vertex-Corrected G0W0 (G0W0Γ) Accuracy for Molecular Ionization Potentials
Ming Wen, Vibin Abraham, Gaurav Harsha, Avijit Shee, K. Birgita Whaley and Dominika Zgid
J. Chem. Theory Comput. 2024, 20, 8, 3109–3120 arXiv
Thermofield Theory for Finite-Temperature Electronic Structure
Gaurav Harsha, Thomas M. Henderson and Gustavo E. Scuseria
J. Phys. Chem. A 2023, 127, 3063−3071 arXiv
2022
Thermal coupled cluster theory for SU(2) systems
Gaurav Harsha, Yi Xu, Thomas M. Henderson and Gustavo E. Scuseria
Phys. Rev. B 105, 045125 (2022) arXiv
2020
Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems
Gaurav Harsha, Thomas M. Henderson and Gustavo E. Scuseria
J. Chem. Phys. 153, 124115 (2020) arXiv
2019
Thermofield Theory for Finite-Temperature Coupled Cluster
Gaurav Harsha, Thomas M. Henderson and Gustavo E. Scuseria
J. Chem. Theory Comput. 2019, 15, 6127−6136 arXiv
Thermofield Theory for Finite-Temperature Quantum Chemistry
Gaurav Harsha, Thomas M. Henderson and Gustavo E. Scuseria
J. Chem. Phys. 150, 154109 (2019) arXiv
2018
On the difference between variational and unitary coupled cluster theories
Gaurav Harsha, Toru Shiozaki and Gustavo E. Scuseria
J. Chem. Phys. 148, 044107 (2018) arXiv