Related papers: Current Profiles of Molecular Nanowires; DFT Green…

We deduce the dynamic frequency-domain-lattice Green's function of a linear chain with properties (masses and next-neighbor spring constants) of exponential spatial dependence. We analyze the system as discrete chain as well as the…

We present a methodology for computing photocurrent production in molecular semiconducting molecules. Our model combines a single-configuration interaction picture with the Schwinger-Keldysh non-equilibrium Greens function approach to…

We present a solution to the problem of AC current partition in a multi-probe mesoscopic conductor within the nonequilibrium Green's function formalism. This allows the derivation of dynamic conductance which is appropriate for…

The time-dependent density functional (TDDFT) equations may be written either for the Kohn-Sham orbitals in Hilbert space or for the single electron density matrix in Liouville space. A collective-oscillator, quasiparticle, representation…

We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…

A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…

We discuss the foundations and extend the range of applicability of the widely used Kubo-Greenwood formula (KGF) for the electronic conductivity. The conductivity is derived from the current density, and only the probability amplitude…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

We consider a model for 2D electrons in a very strong magnetic field (i.e. projected onto a single Landau level) and a random potential $V$. The computation of the averaged Green function for this system reduces to calculating the averaged…

We modify the Green operator involved in Fourier-based computational schemes in elasticity, in 2D and 3D. The new operator is derived by expressing continuum mechanics in terms of centered differences on a rotated grid. Use of the modified…

Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…

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…

Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a…

Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…

We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…

Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy.…

The spectral decomposition of the elastic wave operator in a layered isotropic half-space is derived by means of standard functional analytic methods. Particular attention is paid to the coupled $P$-$SV$ waves. The problem is formulated…

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)]…