Toward a predictive theory of correlated materials
Correlated electron materials display a rich variety of notable properties ranging from
unconventional superconductivity to metal-insulator transitions. These properties are of …
unconventional superconductivity to metal-insulator transitions. These properties are of …
Merging GW with DMFT and non-local correlations beyond
We review recent developments in electronic structure calculations that go beyond state-of-
the-art methods such as density functional theory (DFT) and dynamical mean field theory …
the-art methods such as density functional theory (DFT) and dynamical mean field theory …
Hubbard and Hund exchange in transition metal oxides: Screening versus localization trends from constrained random phase approximation
In this work, we address the question of calculating the local effective Coulomb interaction
matrix in materials with strong electronic Coulomb interactions from first-principles. To this …
matrix in materials with strong electronic Coulomb interactions from first-principles. To this …
Screening and nonlocal correlations in the extended Hubbard model from self-consistent combined and dynamical mean field theory
We describe a recent implementation of the combined GW and dynamical mean field
method (GW+ DMFT) for the two-dimensional Hubbard model with onsite and nearest …
method (GW+ DMFT) for the two-dimensional Hubbard model with onsite and nearest …
[HTML][HTML] RESPACK: An ab initio tool for derivation of effective low-energy model of material
RESPACK is a first-principles calculation software for evaluating the interaction parameters
of materials and is able to calculate maximally localized Wannier functions, response …
of materials and is able to calculate maximally localized Wannier functions, response …
Ab initio calculation of the effective Coulomb interactions in MX 2 (M= Ti, V, Cr, Mn, Fe, Co, Ni; X= S, Se, Te): Intrinsic magnetic ordering and Mott phase
A Karbalaee Aghaee, S Belbasi, H Hadipour - Physical Review B, 2022 - APS
Correlated phenomena such as magnetism and the Mott phase are a very controversial
issues in two-dimensional transition metal dichalcogenides (TMDCs). Intending to find the …
issues in two-dimensional transition metal dichalcogenides (TMDCs). Intending to find the …
Strength of effective Coulomb interaction in two-dimensional transition-metal halides and (, V, Cr, Mn, Fe, Co, Ni; , Br, I)
Y Yekta, H Hadipour, E Şaşıoğlu, C Friedrich… - Physical Review …, 2021 - APS
We calculate the strength of the effective on-site Coulomb interaction (Hubbard U) in two-
dimensional transition-metal (TM) dihalides MX 2 and trihalides MX 3 (M= Ti, V, Cr, Mn, Fe …
dimensional transition-metal (TM) dihalides MX 2 and trihalides MX 3 (M= Ti, V, Cr, Mn, Fe …
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and
on Brillouin-zone samplings that might not always be sufficient to capture the subtleties of …
on Brillouin-zone samplings that might not always be sufficient to capture the subtleties of …
Asymmetry in band widening and quasiparticle lifetimes in : Competition between screened exchange and local correlations from combined and dynamical …
JM Tomczak, M Casula, T Miyake, S Biermann - Physical Review B, 2014 - APS
The very first dynamical implementation of the combined GW and dynamical mean-field
scheme “GW+ DMFT” for a real material was achieved recently [Tomczak, Europhys. Lett …
scheme “GW+ DMFT” for a real material was achieved recently [Tomczak, Europhys. Lett …
Extended dynamical mean-field study of the Hubbard model with long-range interactions
Using extended dynamical mean-field theory and its combination with the GW
approximation, we compute the phase diagrams and local spectral functions of the single …
approximation, we compute the phase diagrams and local spectral functions of the single …