Related papers: Mott metal-insulator transition from steady-state …

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

We thoroughly analyze the divergences of the irreducible vertex functions occurring in the charge channel of the half-filled Hubbard model in close proximity to the Mott metal-insulator transition (MIT). In particular, by systematically…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

The electronic properties of paramagnetic V_2O_3 are investigated by the ab-initio computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses numerically…

Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…

The dynamical mean-field theory (DMFT) is employed to study the Mott transition in the semi-infinite Hubbard model at half-filling and zero temperature. We consider the low-index surfaces of the three-dimensional simple-cubic lattice and…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…

We employ a field-theoretical approach to analyze the Bose-Hubbard model on a lattice, with a focus on the low-energy properties across the Mott insulator (MI) to superfluid (SF) transition. Prior approaches approximated the partition…

The dynamical mean field theory (DMFT), which is successful in the study of strongly correlated fermions, was recently extended to boson systems [Phys. Rev. B {\textbf 77}, 235106 (2008)]. In this paper, we employ the bosonic DMFT to study…

We show that the Mott transition can be realized in a holographic model of a fermion with bulk mass, $m$, and a dipole interaction of coupling strength $p$. The phase diagram contains gapless, pseudo-gap and gapped phases and the first one…

We study the critical behavior of the single-site entanglement entropy S at the Mott metal-insulator transition in infinite-dimensional Hubbard model. For this model, the entanglement between a single site and rest of the lattice can be…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…

In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

On demand current-driven insulator-to-metal transition (IMT) is pivotal for the next generation of energy-efficient and scalable microelectronics. IMT is a key phenomenon observed in various quantum materials, and it is enabled by the…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a diverse range of fascinating applications. Often exhibiting…