Related papers: Density functional method for nonequilibrium elect…

Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…

We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double…

This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…

We have studied quantum wires using the Green's function technique and the density-functional theory, calculating the electronic structure and the conductance. All the numerics are implemented using the finite-element method with a…

Closed analytical formulas are derived for the differential and total cross sections of the non-relativistic photoelectric effect in the three main classes of few-electron atomic systems: (1) neutral atoms and positively charged atomic ions…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

We aim to provide engineers with an introduction to the non-equilibrium Green's function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and…

We describe microscopic theory for the quantum transport through finite interacting systems connected to noninteracting leads. It can be applied to small systems such as quantum dots, quantum wires, atomic chain, molecule, and so forth. The…

This review is devoted to the different techniques that have been developed to compute the phase-coherent transport properties of quantum nanoelectronic systems connected to electrodes. Beside a review of the different algorithms proposed…

We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide…

We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal STM-like setup and employ the recently…

We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…

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)]…

Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…

We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…

Electronic transport is theoretically investigated in laterally confined semiconductor superlattices using the formalism of non-equilibrium Green's functions. The transport properties are calculated for nanowire superlattices of varying…