244 citations · 2.2k across the 66 of their papers we have counts for
21 papers · 1 filter
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…
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…
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…
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…
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…
Relativistic Self-Consistent : Exact Two-Component Formalism with One-Electron Approximation for Solids
Chia-Nan Yeh, Avijit Shee, Qiming Sun +2
We present a formulation of relativistic self-consistent for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Cou…
Analytical Continuation of Matrix-Valued Functions: Carathéodory Formalism
Jiani Fei, Chia-Nan Yeh, Dominika Zgid +1
Finite-temperature quantum field theories are formulated in terms of Green's functions and self-energies on the Matsubara axis. In multi-orbital systems, these quantities are relat…
Testing the GFCCSD impurity solver on real materials within the self-energy embedding theory framework
Chia-Nan Yeh, Avijit Shee, Sergei Iskakov +1
We apply the Green's function coupled cluster singles and doubles (GFCCSD) impurity solver to realistic impurity problems arising for strongly correlated solids within the self-ene…
Electron correlations in cubic paramagnetic perovskite Sr(V,Mn)O -- Results from fully self-consistent self-energy embedding calculations
Chia-Nan Yeh, Sergei Iskakov, Dominika Zgid +1
In this work, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO…
Ab-Initio self-energy embedding for the photoemission spectra of NiO and MnO
Sergei Iskakov, Chia-Nan Yeh, Emanuel Gull +1
The accurate ab-initio simulation of periodic solids with strong correlations is one of the grand challenges of condensed matter. While mature methods exist for weakly correlated s…
Legendre-spectral Dyson equation solver with super-exponential convergence
Xinyang Dong, Dominika Zgid, Emanuel Gull +1
Quantum many-body systems in thermal equilibrium can be described by the imaginary time Green's function formalism. However, the treatment of large molecular or solid ab inito prob…
Coupled Cluster as an impurity solver for Green's function embedding methods
Avijit Shee, Dominika Zgid
We investigate the performance of Green's function coupled cluster singles and doubles (CCSD) method as a solver for Green's function embedding methods. To develop an efficient CC…
Testing self-energy embedding theory in combination with GW
Tran Nguyen Lan, Avijit Shee, Jia Li +2
We present a theoretical framework and implementation details for self-energy embedding theory (SEET) with the GW approximation for the treatment of weakly correlated degrees of fr…
Finite temperature quantum embedding theories for correlated systems
Dominika Zgid, Emanuel Gull
The cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and…
Systematically improvable multi-scale solver for correlated electron systems
Alexei A. Kananenka, Emanuel Gull, Dominika Zgid
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-…
Local Hamiltonians for quantitative Green's function embedding methods
Alexander A. Rusakov, Jordan J. Phillips, Dominika Zgid
Embedding calculations that find approximate solutions to the Schrödinger equation for large molecules and realistic solids are performed commonly in a three step procedure involvi…
Truncated Configuration Interaction expansions as solvers for correlated quantum impurity models and dynamical mean field theory
Dominika Zgid, Emanuel Gull, Garnet Chan
The development of polynomial cost solvers for correlated quantum impurity models, with controllable errors, is a central challenge in quantum many-body physics, where these models…
Dynamical mean-field theory from a quantum chemical perspective
Dominika Zgid, Garnet Kin-Lic Chan
We investigate the dynamical mean-field theory (DMFT) from a quantum chemical perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical methods for fin…