相关论文: Mott metal-insulator transition from steady-state …

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…

VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…

We investigate the metal insulator transitions at finite temperature for the Hubbard model with diagonal alloy disorder. We solve the dynamical mean field theory equations with the non crossing approximation and we use the coherent…

We present a formalism based on nonequilibrium dynamical mean field theory (DMFT) which allows to compute the time-resolved X-ray absorption spectrum (XAS) of photo-excited solids. By applying this formalism to the photo-doped half-filled…

The interplay between delocalisation and repulsive interactions can cause electronic systems to undergo a Mott transition between a metal and an insulator. Here we use neural network hidden fermion determinantal states (HFDS) to uncover…

The electrical control of a material's conductivity is at the heart of modern electronics. Conventionally, this control is achieved by tuning the density of mobile charge carriers. A completely different approach is possible in Mott…

We study the magnetic field driven metal-to-insulator transition in half-filled Hubbard model on the Bethe lattice, using the dynamical mean-field theory by solving the quantum impurity problem with density-matrix renormalization group…

To understand how charge transport is affected by a background medium and vice versa we study a two-channel transport model which captures this interplay via a novel, effective fermion-boson coupling. By means of (dynamical) DMRG we prove…

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

We report density-functional theory (DFT), atomistic simulations of the non-equilibrium transport properties of carbon nanotube (CNT) field-effect transistors (FETs). Results have been obtained within a self-consistent approach based on the…

Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. However, its theoretical description is challenging since the…

The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…

The metal-insulator transition (MIT) is a fundamental phenomenon in condensed matter physics and a hallmark of strong electronic correlations. Hydrogen-based systems offer a simple yet powerful model for investigating the MIT, as their…

We have investigated the half-filling two-orbital Hubbard model on a triangular lattice by means of the dynamical mean-field theory (DMFT). The densities of states and optical conductivity clearly show the occurence of metal-insulating…

The determination of the elements of the S-matrix within the framework of time-dependent density-functional theory (TDDFT) has remained a widely open question. We explore two different methods to calculate state-to-state transition…

We assess the capabilities of hydrodynamic density functional theory (DFT) to predict mass transfer across vapor-liquid interfaces by studying the response of an initially equilibrated pure component vapor-liquid system to the localized…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…