244 citations · 2.2k across the 66 of their papers we have counts for
67 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…
All-Electron Relativistic Fully Self-Consistent Study of Heteronuclear Actinide-Containing Diatomics
Jacob Adamski, Vibin Abraham, Dominika Zgid
The fully self-consistent (sc) approximation provides a Green's-function approach that is starting-point independent and offers a favorable cost-to-accuracy balance compar…
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…
Evolution of the Saddle Point in Antimony Telluride Homologous Superlattices
Yi-Hsin Shen, Shane Smolenski, Ming Wen +13
Combining topological insulators with topological semimetals in the form of homologous superlattices is a promising approach for generating correlated quantum matter based upon Fer…
Self-consistent vertex corrected with static and dynamic screening using tensor hypercontraction: assessment of molecular charged excitations
Munkhorgil Wang, Ming Wen, Pavel Pokhilko +3
We investigate self-consistent vertex corrections to the self-energy for ionization potentials (IPs) and electron affinities (EAs). We benchmark IPs against CCSD(T) referen…
Low Depth Unitary Coupled Cluster Algorithm for Large Chemical Systems
Jeremy Canfield, Dominika Zgid, J K Freericks
The unitary coupled cluster (UCC) algorithm is one of the most promising implementations of the variational quantum eigensolver for quantum computers. However, for large systems, t…
Classical reservoir approach for efficient molecular ground state preparation
Zekun He, Dominika Zgid, A. F. Kemper +1
Ground state preparation is a central application of quantum algorithms for electronic structure. We introduce the classical reservoir approach, a low cost variational ansatz tailo…
Influence of Bi Alloying on GaAs Valence Band Structure
Joshua J. P. Cooper, Jared W. Mitchell, Shane Smolenski +9
Bi alloying is predicted to transform GaAs from a semiconductor to a topological insulator or semi-metal. To date, studies of the GaAsBi alloy band structure have been…
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…
Homotopy continuation method for solving Dyson equation fully self-consistently: theory and application to NdNiO2
Pavel Pokhilko, Dominika Zgid
Solution of the Dyson equation for the small-gap systems can be plagued by large non-converging iterations. In addition to the convergence issues, due to a high non-linearity, the…
Inchworm tensor train hybridization expansion quantum impurity solver
Yang Yu, André Erpenbeck, Dominika Zgid +3
The investigation of quantum impurity models plays a crucial role in condensed matter physics because of their wide-ranging applications, such as embedding theories and transport p…
Tensor hypercontraction for self-consistent vertex corrected GW with static and dynamic screening; applications to molecules and solids with superexchange
Pavel Pokhilko, Chia-Nan Yeh, Miguel A. Morales +1
For molecules and solids, we developed efficient MPI-parallel algorithms for evaluating the second-order exchange term with bare, statically screened, and dynamically screened inte…
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…
Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions
Pavel Pokhilko, Chia-Nan Yeh, Miguel A. Morales +1
We apply tensor hypercontraction (THC) to reduce the computational scaling of expensive fully self-consistent Green's function methods. We present an efficient MPI-parallel algorit…
Large Exciton Binding Energy in the Bulk van der Waals Magnet CrSBr
Shane Smolenski, Ming Wen, Qiuyang Li +13
Excitons, bound electron-hole pairs, influence the optical properties in strongly interacting solid state systems. Excitons and their associated many-body physics are typically mos…
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…
Quantum algorithm for imaginary-time Green's functions
Diksha Dhawan, Dominika Zgid, Mario Motta
Green's function methods lead to ab initio, systematically improvable simulations of molecules and materials while providing access to multiple experimentally observable properties…
Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
Pavel Pokhilko, Dominika Zgid
Using generalizations of natural orbitals, spin-averaged natural orbitals, and two-particle charge correlators for solids, we investigate electronic structure of antiferromagnetic…
Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory
Avijit Shee, Chia-Nan Yeh, Bo Peng +2
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an…
Evaluation of Neel temperatures from fully self-consistent broken-symmetry GW and high-temperature expansion: application to cubic transition-metal oxides
Pavel Pokhilko, Dominika Zgid
Using fully self-consistent thermal broken-symmetry GW we construct effective magnetic Heisenberg Hamiltonians for a series of transition metal oxides (NiO, CoO, FeO, MnO), capturi…