Dispersion interactions from a local polarizability model

A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the form underlying the construction of our recent van der Waals functional [O. A. Vydrov and T. Van Voorhis, Phys. Rev. Lett. 103, 063004 (2009)] is particularly well physically justified. Using this improved formula, we compute dynamic dipole polarizabilities and van der Waals C_6 coefficients for a set of atoms and molecules. Good agreement with the benchmark values is obtained in most cases

Conductance distribution between Hall plateaus

Mesoscopic fluctuations of two-port conductance and four-port resistance between Hall plateaus are studied within a realistic model for a two-dimensional electron gas in a perpendicular magnetic field and a smooth disordered potential. The two-port conductance distribution $P(g)$ is concave between $g=0$ and $g=1$ and is nearly flat between $g=0.2$ and $g=0.8$. These characteristics are consistent with recent observations. The distribution is found to be sharply peaked near the end-points $g=0$ and $g=1$. The distribution functions for the three independent resistances in a four-port Hall bar geometry are, on the other hand, characterized by a central peak and a relatively large width.Comment: 11 pages, 5 ps figures, submitted to Phys. Rev.

Low-lying continuum structures in B8 and Li8 in a microscopic model

We search for low-lying resonances in the B8 and Li8 nuclei using a microscopic cluster model and a variational scattering method, which is analytically continued to complex energies. After fine-tuning the nucleon-nucleon interaction to get the known 1+ state of B8 at the right energy, we reproduce the known spectra of the studied nuclei. In addition, our model predicts a 1+ state at 1.3 MeV in B8, relative to the Be7+p threshold, whose corresponding pair is situated right at the Li7+n threshold in Li8. Lacking any experimental evidence for the existence of such states, it is presently uncertain whether these structures really exist or they are spurious resonances in our model. We demonstrate that the predicted state in B8, if it exists, would have important consequences for the understanding of the astrophysically important Be7(p,gamma)B8 reaction.Comment: 6 pages with 1 figure. The postscript file and more information are available at http://nova.elte.hu/~csot

Extension of continuum time-dependent Hartree-Fock method to proton states

This paper deals with the solution of the spherically symmetric time-dependent Hartree-Fock approximation applied to nuclear giant monopole resonances in the small amplitude regime. The problem is spatially unbounded as the resonance state is in the continuum. The practical requirement to perform the calculation in a finite-sized spatial region yields an artificial boundary, which is not present physically. The question of how to ensure the boundary does not interfere with the internal solution, while keeping the overall calculation time low is studied. Here we propose an absorbing boundary condition scheme to handle the conflict. The derivation, via a Laplace transform method, and implementation is described. An inverse Laplace transform required by the absorbing boundaries is calculated using a method of non-linear least squares. The accuracy and efficiency of the scheme is tested and results presented to support the case that they are a effective way of handling the artificial boundary

Resonance Lifetimes from Complex Densities

The ab-initio calculation of resonance lifetimes of metastable anions challenges modern quantum-chemical methods. The exact lifetime of the lowest-energy resonance is encoded into a complex "density" that can be obtained via complex-coordinate scaling. We illustrate this with one-electron examples and show how the lifetime can be extracted from the complex density in much the same way as the ground-state energy of bound systems is extracted from its ground-state density

Non-Hermitian Rayleigh-Schroedinger Perturbation Theory

We devise a non-Hermitian Rayleigh-Schroedinger perturbation theory for the single- and the multireference case to tackle both the many-body problem and the decay problem encountered, for example, in the study of electronic resonances in molecules. A complex absorbing potential (CAP) is employed to facilitate a treatment of resonance states that is similar to the well-established bound-state techniques. For the perturbative approach, the full CAP-Schroedinger Hamiltonian, in suitable representation, is partitioned according to the Epstein-Nesbet scheme. The equations we derive in the framework of the single-reference perturbation theory turn out to be identical to those obtained by a time-dependent treatment in Wigner-Weisskopf theory. The multireference perturbation theory is studied for a model problem and is shown to be an efficient and accurate method. Algorithmic aspects of the integration of the perturbation theories into existing ab initio programs are discussed, and the simplicity of their implementation is elucidated.Comment: 10 pages, 1 figure, RevTeX4, submitted to Physical Review

Identification of the Beutler-Fano formula in eigenphase shifts and eigentime delays near a resonance

Eigenphase shifts and eigentime delays near a resonance for a system of one discrete state and two continua are shown to be functionals of the Beutler- Fano formulas using appropriate dimensionless energy units and line profile indices. Parameters responsible for the avoided crossing of eigenphase shifts and eigentime delays are identified. Similarly, parameters responsible for the eigentime delays due to a frame change are identified. With the help of new parameters, an analogy with the spin model is pursued for the S matrix and time delay matrix. The time delay matrix is shown to comprise three terms, one due to resonance, one due to a avoided crossing interaction, and one due to a frame change. It is found that the squared sum of time delays due to the avoided crossing interaction and frame change is unity.Comment: 17 pages, 3 figures, RevTe

Ferromagnetic behavior of ultrathin manganese nanosheets

Ferromagnetic behaviour has been observed experimentally for the first time in nanostructured Manganese. Ultrathin ($\sim$ 0.6 nm) Manganese nanosheets have been synthesized inside the two dimensional channels of sol-gel derived Na-4 mica. The magnetic properties of the confined system are measured within 2K-300K temperature range. The confined structure is found to show a ferromagnetic behaviour with a nonzero coercivity value. The coercivity value remains positive throughout the entire temperature range of measurement. The experimental variation of susceptibility as a function of temperature has been satisfactorily explained on the basis of a two dimensional system with a Heisenberg Hamiltonian involving direct exchange interaction.Comment: 13 pages, 9 figure

Positron scattering and annihilation from hydrogenlike ions

The Kohn variational method is used with a configuration-interaction-type wave function to determine the J=0 and J=1 phase shifts and annihilation parameter Z(eff) for positron-hydrogenic ion scattering. The phase shifts are within 1-2% of the best previous calculations. The values of Z(eff) are small and do not exceed unity for any of the momenta considered. At thermal energies Z(eff) is minute with a value of order 10(-50) occurring for He+ at k=0.05a(0)(-1). In addition to the variational calculations, analytic expressions for the phase shift and annihilation parameters within the Coulomb wave Born approximation are derived and used to help elucidate the dynamics of positron collisions with positive ions