Transport through a vibrating quantum dot: Polaronic effects

We present a Green's function based treatment of the effects of electron-phonon coupling on transport through a molecular quantum dot in the quantum limit. Thereby we combine an incomplete variational Lang-Firsov approach with a perturbative calculation of the electron-phonon self energy in the framework of generalised Matsubara Green functions and a Landauer-type transport description. Calculating the ground-state energy, the dot single-particle spectral function and the linear conductance at finite carrier density, we study the low-temperature transport properties of the vibrating quantum dot sandwiched between metallic leads in the whole electron-phonon coupling strength regime. We discuss corrections to the concept of an anti-adiabatic dot polaron and show how a deformable quantum dot can act as a molecular switch.Comment: 10 pages, 8 figures, Proceedings of "Progress in Nonequilibrium Green's Function IV" Conference, Glasgow 200

Spin excitations in ferromagnetic manganites

An effective one-band Hamiltonian for colossal-magnetoresistance (CMR) manganites is constructed and the spin excitations are determined. Fitting the experimental data by the derived spin-wave dispersion gives an e_g -electron hopping amplitude of about 0.2 eV in agreement with LDA band calculations.Comment: 2 pages, 1 figur

Spectral properties of the 2D Holstein polaron

The two-dimensional Holstein model is studied by means of direct Lanczos diagonalization preserving the full dynamics and quantum nature of phonons. We present numerical exact results for the single-particle spectral function, the polaronic quasiparticle weight, and the optical conductivity. The polaron band dispersion is derived both from exact diagonalization of small lattices and analytic calculation of the polaron self-energy.Comment: 8 pages, revtex, 6 figure

RTM user's guide

RTM is a FORTRAN '77 computer code which simulates the infiltration of textile reinforcements and the kinetics of thermosetting polymer resin systems. The computer code is based on the process simulation model developed by the author. The compaction of dry, woven textile composites is simulated to describe the increase in fiber volume fraction with increasing compaction pressure. Infiltration is assumed to follow D'Arcy's law for Newtonian viscous fluids. The chemical changes which occur in the resin during processing are simulated with a thermo-kinetics model. The computer code is discussed on the basis of the required input data, output files and some comments on how to interpret the results. An example problem is solved and a complete listing is included

Carrier-density effects in many-polaron systems

Many-polaron systems with finite charge-carrier density are often encountered experimentally. However, until recently, no satisfactory theoretical description of these systems was available even in the framework of simple models such as the one-dimensional spinless Holstein model considered here. In this work, previous results obtained using numerical as well as analytical approaches are reviewed from a unified perspective, focussing on spectral properties which reveal the nature of the quasiparticles in the system. In the adiabatic regime and for intermediate electron-phonon coupling, a carrier-density driven crossover from a polaronic to a rather metallic system takes place. Further insight into the effects due to changes in density is gained by calculating the phonon spectral function, and the fermion-fermion and fermion-lattice correlation functions. Finally, we provide strong evidence against the possibility of phase separation.Comment: 13 pages, 6 figures, accepted for publication in J. Phys.: Condens. Matter; final versio

Chemistry in One Dimension

We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator $|x|^{-1}$. Using various wavefunction-type approaches, such as Hartree-Fock theory, second- and third-order M{\o}ller-Plesset perturbation theory and explicitly correlated calculations, we study the ground state of atoms with up to ten electrons as well as small diatomic and triatomic molecules containing up to two electrons. A detailed analysis of the 1D helium-like ions is given and the expression of the high-density correlation energy is reported. We report the total energies, ionization energies, electron affinities and other interesting properties of the many-electron 1D atoms and, based on these results, we construct the 1D analog of Mendeleev's periodic table. We find that the 1D periodic table contains only two groups: the alkali metals and the noble gases. We also calculate the dissociation curves of various 1D diatomics and study the chemical bond in H$_2^+$, HeH$^{2+}$, He$_2^{3+}$, H$_2$, HeH$^+$ and He$_2^{2+}$. We find that, unlike their 3D counterparts, 1D molecules are primarily bound by one-electron bonds. Finally, we study the chemistry of H$_3^+$ and we discuss the stability of the 1D polymer resulting from an infinite chain of hydrogen atoms.Comment: 27 pages, 7 figure

Uniform Electron Gases. II. The Generalized Local Density Approximation in One Dimension

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius \rs and a two-electron hole curvature parameter $\eta$ at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, is is also exact for finite uniform electron gases on spheres. We present an explicit gLDA functional for the correlation energy of electrons that are confined to a one-dimensional space and compare its accuracy with LDA, second- and third-order M{\o}ller-Plesset perturbation energies and exact calculations for a variety of inhomogeneous systems.Comment: 26 pages, 2 figures, accepted for publication in Journal of Chemical Physic