Related papers: Electronic Structure for Multielectronic Molecules…
In relation to recent experimental data [1], we develop a theory framework for demonstrating the feasibility of detecting sharp Nuclear Magnetic Resonance (NMR) oscillations in a real time ESR data. The procedure is to follow real time…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
A general theory of edge spin wave excitations in semi-infinite and finite periodic arrays of magnetic nanodots existing in a spatially uniform magnetization ground state is developed. The theory is formulated using a formalism of…
We consider the problem of electron transport along a one-dimensional disordered multiple-scattering conductor, and study the electron density for all the electronic levels. A model is proposed for the reduced density matrix of the system…
We derive a many-site version of the non-Markovian time-convolutionless polaron master equation [S. Jang et al., J. Chem Phys. 129, 101104 (2008)] to describe electronic excitation dynamics in multichromophoric systems. By treating…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
Energies and wave functions of edge states in twodimensional electron gas are evaluated for a finite step potential barrier model. The spectrum, instead of smooth bending of Landau branches in the vicinity of the barrier acquires a steplike…
Here we present a many-body theory based on a solution of the $N$-representability problem in which the ground-state two-particle reduced density matrix (2-RDM) is determined directly without the many-particle wave function. We derive an…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
We show that the Hamiltonian describing N nonrelativistic electrons with spin, interacting with the quantized radiation field and several fixed nuclei with total charge Z has a ground state when N <Z+1. The result holds for any value of the…
We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states.…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
Detecting the internal state of polar molecules is a substantial challenge when standard techniques such as resonance-enhanced multi photon ionization (REMPI) or laser-induced fluorescense (LIF) do not work. As this is the case for most…