相关论文: Limited regularity of a specific electronic reduce…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
The features of electromagnetic field of relativistic electrons passing through a hole in an absorbing screen as a function of the distance from the screen in range of radiation formation length were investigated. The analysis of obtained…
The Hubbard model is a "highly oversimplified model" for electrons in a solid which interact with each other through extremely short ranged repulsive (Coulomb) interaction. The Hamiltonian of the Hubbard model consists of two pieces; H_hop…
We have investigated electronic properties of the degenerate multi-orbital Hubbard model, in the limit of large spatial dimension. A new local model, including a doubly degenerate strongly correlated site has been introduced and solved in…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…
Repulsively interacting particles in a periodic potential can form bound composite objects, whose dissociation is suppressed by a band gap. Nearly pure samples of such repulsively bound pairs of cold atoms -- "dimers" -- have recently been…
Spatial localization of the electrons of an atom or molecule is studied in models of non-relativistic matter coupled to quantized radiation. We give two definitions of the ionization threshold. One in terms of spectral data of cluster…
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
We present the first example of a rigorous uncertainty quantification on elastic Nucleus-Nucleus scattering at energies near the Coulomb barrier. Experimental data has been analyzed using an energy dependent effective optical model…
We consider a bound system of particles interacting via electromagnetic forces in an external electromagnetic field, including leading relativistic corrections. Each particle has a definite mass, charge, spin, and charge radius. We…
We study a class of interacting particle systems in which $n$ signed particles move on the real line. At close range particles with the same sign repel and particles with opposite sign attract each other. The repulsion and attraction are…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
We study the capacitance spectra of artificial molecules consisting of two and three coupled quantum dots from an extended Hubbard Hamiltonian model that takes into account quantum confinement, intra- and inter-dot Coulomb interaction and…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
The distribution of noncollinear magnetism in an electronic system provides information about the kinetic energy as well as some kinetic energy densities. Two different everywhere-positive kinetic densities related to the…
Transport properties of degenerate relativistic electrons along quantizing magnetic fields in neutron star crusts are considered. A kinetic equation is derived for the spin polarization density matrix of electrons. Its solution does not…
The ground states of N-electron parabolic quantum dots in the presence of a perpendicular magnetic field are investigated. Rigorous lower bounds to the ground-state energies are obtained. It is shown that our lower bounds agree well with…
Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…