Related papers: Self-Consistent Coulomb Interactions from Embedded…

In this article, we propose an energy functional at the level of DFT+U+V that allows us to compute self-consistently the values of the on-site interaction, Hubbard U and Hund J, as well as the intersite interaction V. This functional…

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-band extended Hubbard model on the square and simple cubic lattices,…

Optical conductivity of the weakly doped two-dimensional repulsive Hubbard model on the square lattice with nearest and next nearest hoppings is calculated within the generalized dynamical-mean field (DMFT+\Sigma_p) approach which includes…

Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…

The interplay of spin-orbit interactions and Coulomb correlations has become a hot topic in condensed matter theory. Here, we review recent advances in dynamical mean-field theory-based electronic structure calculations for iridates and…

Quite recently I have proposed a nonperturbative dynamical effective field model (DEFM) to quantitatively describe the dynamics of interacting ferrofluids. Its predictions compare very well with the results from simulations. In this paper I…

Describing analytically the transport properties of electrolytes, such as their conductivity or the self-diffusion of the ions, has been a central challenge of chemical physics for almost a century. In recent years, this question has…

The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…

We extract the leading effective range corrections to the equation of state of the unitary Fermi gas from ab initio fixed-node quantum Monte Carlo (FNQMC) calculations in a periodic box using a density functional theory (DFT), and show them…

In principle, the electronic Coulomb interaction among the correlated orbitals is frequency-dependent. Though it is generally believed that the dynamically screened interaction may play a crucial role in understanding the subtle electronic…

The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…

Using dynamical mean-field theory (DMFT) we study a simplified model for heterostructures involving superconductors. The system is driven out-of-equilibrium by a voltage bias, imposed as an imbalance of chemical potential at the interface.…

This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…

Strong electronic correlations pose one of the biggest challenges to solid state theory. We review recently developed methods that address this problem by starting with the local, eminently important correlations of dynamical mean field…

Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

Dynamical mean field theory (DMFT) is used to study neutron matter, both with and without admixture of the proton fraction. The system is approximated by the lattice Habbard model. The corresponding equation of state as a function of…

Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…

A new approach is proposed which encompasses the dynamical mean field theory (DMFT) for strongly correlated electron systems and the self-consistent renormalization (SCR) theory of spin fluctuations. The latter is incorporated into DMFT as…

Transition-metal compounds represent a fascinating playground for exploring the intricate relationship between structural distortions, electronic properties, and magnetic behaviour, holding significant promise for technological…