135 citations · 344 across the 9 of their papers we have counts for
9 papers
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…
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…
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…
Broken-symmetry self-consistent GW approach: degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets
Pavel Pokhilko, Dominika Zgid
We adopt a broken-symmetry strategy for evaluating effective magnetic constants within the fully self-consistent GW method. To understand the degree of spin contamination prese…
Iterative subspace algorithms for finite-temperature solution of Dyson equation
Pavel Pokhilko, Chia-Nan Yeh, Dominika Zgid
One-particle Green's functions obtained from the self-consistent solution of the Dyson equation can be employed in evaluation of spectroscopic and thermodynamic properties for both…
Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy
Tran Nguyen Lan, Alexei A. Kananenka, Dominika Zgid
We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping…