相关论文: The dark side of DFT based transport calculations

We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…

Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

The two-terminal conductance of a random flux model defined on a square lattice is investigated numerically at the band center using a transfer matrix method. Due to the chiral symmetry, there exists a critical point where the ensemble…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

The zero-temperature linear response conductance through an interacting mesoscopic region attached to noninteracting leads is investigated. We present a set of formulae expressing the conductance in terms of the ground-state energy or…

The random magnetic flux problem on a lattice and in a quasi one-dimensional (wire) geometry is studied both analytically and numerically. The first two moments of the conductance are obtained analytically. Numerical simulations for the…

Using matter waves that are trapped in a deep optical lattice, dissipationless directed transport is demonstrated to occur if the single-band quantum dynamics is periodically tilted on one half of the lattice by a monochromatic field. Most…

The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…

For molecules weakly coupled to leads the exact linear Kohn-Sham (KS) conductance can be orders of magnitude larger than the true linear conductance due to the lack of dynamical exchange-correlation (xc) corrections. In this work we show…

Using the self-consistent Hartree-Fock approximation for spinless electrons at zero temperature, we study tunneling of the interacting electron gas through a single delta-barrier in a finite one-dimensional (1D) wire connected to contacts.…

Although the intrinsic conductance of an interacting one-dimensional system is renormalized by the electron-electron correlations, it has been known for some time that this renormalization is washed out by the presence of the…

We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…

Thermodynamic and transport properties of a two dimensional circular quantum dot are studied theoretically at zero magnetic field. In the limit of a large confining potential, where the dot spectrum exhibits a shell structure, it is argued…

A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…

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…

Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that…

We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…

We study a two filament driven lattice gas model with oppositely directed species of particles moving on two parallel filaments with filament switching processes and particle inflow and outflow at filament ends. The filament switching…

Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…