116 citations · 255 across the 14 of their papers we have counts for
15 papers
Hybrid Hamiltonian-diagrammatic quantum impurity solver
Yang Yu, Gaurav Harsha, Lei Zhang +4
Quantum impurity models, which describe the coupling between interacting orbitals and a non-interacting bath, play a central role in the physics of strongly correlated electron sys…
Dynamically Corrected Bethe-Salpeter Equation Solver for Self-consistent Reference on the Matsubara Frequency Axis
Ming Wen, Gaurav Harsha, Dominika Zgid
We present a Bethe-Salpeter equation (BSE) solver based on a self-consistent reference evaluated on the Matsubara frequency axis, referred to as BSE@sc. The self-consisten…
Symmetry-resolved topology from interacting Green's functions
Gaurav Harsha, Selina Dirnböck, Emanuel Gull +3
Topological phases in narrow-gap materials often arise from a delicate interplay of spin-orbit coupling (SOC) and electron correlation, making their prediction sensitive to the und…
Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids
Sergei Iskakov, Chia-Nan Yeh, Pavel Pokhilko +10
The accurate ab initio simulation of molecules and periodic solids with diagrammatic perturbation theory is an important task in quantum chemistry, condensed matter physics, and ma…
Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
Gaurav Harsha, Vibin Abraham, Ming Wen +1
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and th…
Performance of wave function and Green's functions based methods for non equilibrium many-body dynamics
Cian C. Reeves, Gaurav Harsha, Avijit Shee +5
Theoretical descriptions of non equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on truncation of the expansion of the m…
Challenges with relativistic GW calculations in solids and molecules
Gaurav Harsha, Vibin Abraham, Dominika Zgid
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic eff…
Relativistic fully self-consistent for molecules: Total energies and ionization potentials
Vibin Abraham, Gaurav Harsha, Dominika Zgid
The fully self-consistent (sc) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any…
Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials
Ming Wen, Vibin Abraham, Gaurav Harsha +3
We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0Γ). These approaches are tested on benchmark data sets coveri…
Thermofield theory for finite-temperature electronic structure
Gaurav Harsha, Thomas M. Henderson, Gustavo E. Scuseria
Wave-function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their…
Thermal coupled cluster theory for SU(2) systems
Gaurav Harsha, Yi Xu, Thomas M. Henderson +1
Coupled cluster (CC) has established itself as a powerful theory to study correlated quantum many-body systems. Finite-temperature generalizations of CC theory have attracted consi…
Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems
Gaurav Harsha, Thomas M. Henderson, Gustavo E. Scuseria
We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. The…
Thermofield theory for finite-temperature coupled cluster
Gaurav Harsha, Thomas M. Henderson, Gustavo E. Scuseria
We present a coupled cluster and linear response theory to compute properties of many-electron systems at non-zero temperatures. For this purpose, we make use of the thermofield dy…
Thermofield Theory for Finite-Temperature Quantum Chemistry
Gaurav Harsha, Thomas M. Henderson, Gustavo E. Scuseria
Thermofield dynamics has proven to be a very useful theory in high-energy physics, particularly since it permits the treatment of both time- and temperature-dependence on an equal…
On the difference between variational and unitary coupled cluster theories
Gaurav Harsha, Toru Shiozaki, Gustavo E. Scuseria
There have been assertions in the literature that the variational and unitary forms of coupled cluster theory lead to the same energy functional. Numerical evidence from previous a…