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We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
RuO$_2$ has been regarded as a prototypical candidate for metallic altermagnet, offering a potential platform for high-speed and high-efficiency spintronics. However, the magnetic ground state of RuO$_2$ remains a topic of active debate due…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
The electronic friction-Langevin dynamics (EF-LD) offers a simplified framework for describing nonadiabatic effects at metal surfaces, particularly in electrochemical and molecular electronic applications. We investigate the electronic…
We investigate the role of long-range Coulomb interactions in $M$-valley moir\'es using the self-consistent Hartree-Fock approximation. This platform was recently proposed [Nature 643, 376 (2025) and arXiv:2411.18828 (2024)] as a new class…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
Metallic ferromagnetism is in general an intermediate to strong coupling phenomenon. Since there do not exist systematic analytic methods to investigate such types of problems, the microscopic origin of metallic ferromagnetism is still not…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the…
Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…
Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new…
The ability to control the magnetic state provides a powerful means to tune the underlying band topology, enabling transitions between distinct electronic phases and the emergence of novel quantum phenomena. In this work, we address the…
Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale…
A metal-insulator transition (MIT) in BiFeO$_3$ under pressure was investigated by a method combining Generalized Gradient Corrected Local Density Approximation with Dynamical Mean-Field Theory (GGA+DMFT). Our paramagnetic calculations are…
We have computed the correlated electronic structure of FeSe and its dependence on the A1g mode versus compression. Using the self-consistent density functional theory - dynamical mean field theory (DFT-DMFT) with continuous time quantum…
We develop a nanoscale dynamical mean-field theory (nano-DMFT) to deal with strong Coulomb interaction effects in physical systems that are intermediate in size between atoms and bulk materials, taking into account the tunneling into nearby…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…
We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…
We present the implementation of Dynamical Mean-Field Theory (DMFT) in the CASTEP \emph{ab-initio} code. We explain in detail the theoretical framework for DFT+DMFT and we demonstrate our implementation for three strongly-correlated systems…