244 citations · 2.2k across the 66 of their papers we have counts for
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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…
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…
Fully Self-Consistent Finite-Temperature in Gaussian Bloch Orbitals for Solids
Chia-Nan Yeh, Sergei Iskakov, Dominika Zgid +1
We present algorithmic and implementation details for the fully self-consistent finite-temperature method in Gaussian Bloch orbitals for solids. Our implementation is based on…
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…