Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base

We generalized the recently introduced new impurity solver based on the diagrammatic expansion around the atomic limit and Quantum Monte Carlo summation of the diagrams. We present generalization to the cluster of impurities, which is at the heart of the cluster Dynamical Mean-Field methods, and to realistic multiplet structure of a correlated atom, which will allow a high precision study of actinide and lanthanide based compounds with the combination of the Dynamical Mean-Field theory and band structure methods. The approach is applied to both, the two dimensional Hubbard and t-J model within Cellular Dynamical Mean Field method. The efficient implementation of the new algorithm, which we describe in detail, allows us to study coherence of the system at low temperature from the underdoped to overdoped regime. We show that the point of maximal superconducting transition temperature coincides with the point of maximum scattering rate although this optimal doped point appears at different electron densities in the two models. The power of the method is further demonstrated on the example of the Kondo volume collapse transition in Cerium. The valence histogram of the DMFT solution is presented showing the importance of the multiplet splitting of the atomic states.Comment: 12 pages, 4 figure

X-ray absorption spectra at the Ca-L2,3_{2,3}-edge calculated within multi-channel multiple scattering theory

We report a new theoretical method for X-ray absorption spectroscopy (XAS) in condensed matter which is based on the multi-channel multiple scattering theory of Natoli et al. and the eigen-channel R-matrix method. While the highly flexible real-space multiple scattering (RSMS) method guarantees a precise description of the single-electron part of the problem, multiplet-like electron correlation effects between the photo-electron and localized electrons can be taken account for in a configuration interaction scheme. For the case where correlation effects are limited to the absorber atom, a technique for the solution of the equations is devised, which requires only little more computation time than the normal RSMS method for XAS. The new method is described and an application to XAS at the Ca $L_{2,3}$-edge in bulk Ca, CaO and CaF$_2$ is presented.Comment: 10 pages, 4 figures, submitted to Phys. Rev.

Exploring transmission Kikuchi diffraction using a Timepix detector

Electron backscatter diffraction (EBSD) is a well-established scanning electron microscope (SEM)-based technique [1]. It allows the non-destructive mapping of the crystal structure, texture, crystal phase and strain with a spatial resolution of tens of nanometers. Conventionally this is performed by placing an electron sensitive screen, typically consisting of a phosphor screen combined with a charge coupled device (CCD) camera, in front of a specimen, usually tilted 70° to the normal of the exciting electron beam. Recently, a number of authors have shown that a significant increase in spatial resolution is achievable when Kikuchi diffraction patterns are acquired in transmission geometry; that is when diffraction patterns are generated by electrons transmitted through an electron-transparent, usually thinned, specimen. The resolution of this technique, called transmission Kikuchi diffraction (TKD), has been demonstrated to be better than 10 nm [2,3]. We have recently demonstrated the advantages of a direct electron detector, Timepix [4,5], for the acquisition of standard EBSD patterns [5]. In this article we will discuss the advantages of Timepix to perform TKD and for acquiring spot diffraction patterns and more generally for acquiring scanning transmission electron microscopy micrographs in the SEM. Particularly relevant for TKD, is its very compact size, which allows much more flexibility in the positioning of the detector in the SEM chamber. We will furthermore show recent results using Timepix as a virtual forward scatter detector, and will illustrate the information derivable on producing images through processing of data acquired from different areas of the detector. We will show results from samples ranging from gold nanoparticles to nitride semiconductor nanorods

Spin-Current Relaxation Time in Spin-Polarized Heisenberg Paramagnets

We study the spatial Fourier transform of the spin correlation function G_q(t) in paramagnetic quantum crystals by direct simulation of a 1d lattice of atoms interacting via a nearest-neighbor Heisenberg exchange Hamiltonian. Since it is not practical to diagonalize the s=1/2 exchange Hamiltonian for a lattice which is of sufficient size to study long-wavelength (hydrodynamic) fluctuations, we instead study the s -> infinity limit and treat each spin as a vector with a classical equation of motion. The simulations give a detailed picture of the correlation function G_q(t) and its time derivatives. At high polarization, there seems to be a hierarchy of frequency scales: the local exchange frequency, a wavelength-independent relaxation rate 1/tau that vanishes at large polarization P ->1, and a wavelength-dependent spin-wave frequency proportional to q^2. This suggests a form for the correlation function which modifies the spin diffusion coefficients obtained in a moments calculation by Cowan and Mullin, who used a standard Gaussian ansatz for the second derivative of the correlation function.Comment: 6 pages, 3 figure

Theoretical study of resonant x-ray emission spectroscopy of Mn films on Ag

We report a theoretical study on resonant x-ray emission spectra (RXES) in the whole energy region of the Mn $L_{2,3}$ white lines for three prototypical Mn/Ag(001) systems: (i) a Mn impurity in Ag, (ii) an adsorbed Mn monolayer on Ag, and (iii) a thick Mn film. The calculated RXES spectra depend strongly on the excitation energy. At $L_3$ excitation, the spectra of all three systems are dominated by the elastic peak. For excitation energies around $L_2$, and between $L_3$ and $L_2$, however, most of the spectral weight comes from inelastic x-ray scattering. The line shape of these inelastic ``satellite'' structures changes considerably between the three considered Mn/Ag systems, a fact that may be attributed to changes in the bonding nature of the Mn-$d$ orbitals. The system-dependence of the RXES spectrum is thus found to be much stronger than that of the corresponding absorption spectrum. Our results suggest that RXES in the Mn $L_{2,3}$ region may be used as a sensitive probe of the local environment of Mn atoms.Comment: 9 pages, 11 figure

It’s the way he tells them (and who is listening):men’s dominance is positively correlated with their preference for jokes told by dominant-sounding men

While much research has explored humorous exchange in relation to mate choice, recent perspectives have emphasized the importance of humor for monitoring interest within social partnerships more generally. Indeed, given that similarity is thought to be important in the maintenance of social partnerships, we may expect humor appreciation to vary according to the degree of similarity between humor producers and recipients. In the current study we report evidence for such variation that is specific to men’s judgments of other men’s humor. Here we manipulated voice pitch in a set of ‘one-liner’ jokes to create low-pitched and high-pitched versions of men and women telling jokes. A composite measure of men’s own dominance was positively correlated with their preference for jokes told by other men with lowered voice pitch (a vocal cue to dominance). A follow-up study demonstrated that self-reported dominance was positively related to men’s choice of low-pitch men as friends when judging humorous audio clips but not when judging neutral control audio clips, suggesting that humor may be important in mediating the effect of dominance on friendship choice. These studies indicate systematic variation in humor appreciation related to friendship choices which may function to promote cohesion within male partnerships based on status

Relativistic central--field Green's functions for the RATIP package

From perturbation theory, Green's functions are known for providing a simple and convenient access to the (complete) spectrum of atoms and ions. Having these functions available, they may help carry out perturbation expansions to any order beyond the first one. For most realistic potentials, however, the Green's functions need to be calculated numerically since an analytic form is known only for free electrons or for their motion in a pure Coulomb field. Therefore, in order to facilitate the use of Green's functions also for atoms and ions other than the hydrogen--like ions, here we provide an extension to the Ratip program which supports the computation of relativistic (one--electron) Green's functions in an -- arbitrarily given -- central--field potential \rV(r). Different computational modes have been implemented to define these effective potentials and to generate the radial Green's functions for all bound--state energies $E < 0$. In addition, care has been taken to provide a user--friendly component of the Ratip package by utilizing features of the Fortran 90/95 standard such as data structures, allocatable arrays, or a module--oriented design.Comment: 20 pages, 1 figur