Designing and controlling the properties of transition metal oxide quantum materials

C Ahn, A Cavalleri, A Georges, S Ismail-Beigi… - Nature materials, 2021 - nature.com
This Perspective addresses the design, creation, characterization and control of synthetic
quantum materials with strong electronic correlations. We show how emerging synergies …

Quantum embedding theories to simulate condensed systems on quantum computers

C Vorwerk, N Sheng, M Govoni, B Huang… - Nature Computational …, 2022 - nature.com
Quantum computers hold promise to improve the efficiency of quantum simulations of
materials and to enable the investigation of systems and properties that are more complex …

Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe

H Siddiquee, C Broyles, E Kotta, S Liu, S Peng… - Nature …, 2023 - nature.com
The interaction between strong correlation and Berry curvature is an open territory of in the
field of quantum materials. Here we report large anomalous Hall conductivity in a Kondo …

Ab initio self-energy embedding for the photoemission spectra of NiO and MnO

S Iskakov, CN Yeh, E Gull, D Zgid - Physical Review B, 2020 - APS
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 …

Portobello-Quantum embedding in correlated materials made accessible

R Adler, C Melnick, G Kotliar - Computer Physics Communications, 2024 - Elsevier
We present a platform for quantum embedding methods, Portobello, which facilitates
efficient software development and ease of use by assimilating legacy electronic structure …

Ab Initio Full Cell for Correlated Materials

T Zhu, GKL Chan - Physical Review X, 2021 - APS
The quantitative prediction of electronic properties in correlated materials requires
simulations without empirical truncations and parameters. We present a method to achieve …

Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier 90 and TRIQS

S Beck, A Hampel, O Parcollet, C Ederer… - Journal of Physics …, 2022 - iopscience.iop.org
We present a fully charge self-consistent implementation of dynamical mean field theory
(DMFT) combined with density functional theory (DFT) for electronic structure calculations of …

Switching between Mott-Hubbard and Hund physics in Moiré quantum simulators

S Ryee, TO Wehling - Nano Letters, 2023 - ACS Publications
Mott-Hubbard and Hund electron correlations have been realized thus far in separate
classes of materials. Here, we show that a single moiré homobilayer encompasses both …

Impact of fd Kondo cloud on superconductivity of nickelates

B Kang, H Kim, Q Zhu, CH Park - Cell Reports Physical Science, 2023 - cell.com
The discovery of superconducting nickelates reignited hope for elucidating the high-T c
superconductivity mechanism in isostructural cuprates. While the superconducting gap …

DMFTwDFT: an open-source code combining Dynamical Mean Field Theory with various density functional theory packages

V Singh, U Herath, B Wah, X Liao, AH Romero… - Computer Physics …, 2021 - Elsevier
Abstract Dynamical Mean Field Theory (DMFT) is a successful method to compute the
electronic structure of strongly correlated materials, especially when it is combined with …