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.

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

Path integral evaluation of equilibrium isotope effects

A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic approximation for vibrations or rigid rotor approximation for the rotations. In particular, zero point energy and anharmonicity effects are described correctly quantum mechanically. The approach is based on the thermodynamic integration with respect to the mass of isotopes and on the Feynman path integral representation of the partition function. An efficient estimator for the derivative of free energy is used whose statistical error is independent of the number of imaginary time slices in the path integral, speeding up calculations by a factor of 60 at 500 K. We describe the implementation of the methodology in the molecular dynamics package Amber 10. The method is tested on three [1,5] sigmatropic hydrogen shift reactions. Because of the computational expense, we use ab initio potentials to evaluate the equilibrium isotope effects within the harmonic approximation, and then the path integral method together with semiempirical potentials to evaluate the anharmonicity corrections. Our calculations show that the anharmonicity effects amount up to 30% of the symmetry reduced reaction free energy. The numerical results are compared with recent experiments of Doering and coworkers, confirming the accuracy of the most recent measurement on 2,4,6,7,9-pentamethyl-5-(5,5-$^2$H$_2$)methylene-11,11a-dihydro-12H-naphthacene as well as concerns about compromised accuracy, due to side reactions, of another measurement on 2-methyl-10-(10,10-$^2$H$_2$)methylenebicyclo[4.4.0]dec-1-ene.Comment: 14 pages, 8 figures, 6 table

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

Temperature-dependent Fermi surface evolution in heavy fermion CeIrIn5

In Cerium-based heavy electron materials, the 4f electron's magnetic moments bind to the itinerant quasiparticles to form composite heavy quasiparticles at low temperature. The volume of the Fermi surfacein the Brillouin zone incorporates the moments to produce a "large FS" due to the Luttinger theorem. When the 4f electrons are localized free moments, a "small FS" is induced since it contains only broad bands of conduction spd electrons. We have addressed theoretically the evolution of the heavy fermion FS as a function of temperature, using a first principles dynamical mean-field theory (DMFT) approach combined with density functional theory (DFT+DMFT). We focus on the archetypical heavy electrons in CeIrIn5, which is believed to be near a quantum critical point. Upon cooling, both the quantum oscillation frequencies and cyclotron masses show logarithmic scaling behavior (~ ln(T_0/T)) with different characteristic temperatures T_0 = 130 and 50 K, respectively. The resistivity coherence peak observed at T ~ 50 K is the result of the competition between the binding of incoherent 4f electrons to the spd conduction electrons at Fermi level and the formation of coherent 4f electrons.Comment: 5 pages main article,3 figures for the main article, 2 page Supplementary information, 2 figures for the Supplementary information. Supplementary movie 1 and 2 are provided on the webpage(http://www-ph.postech.ac.kr/~win/supple.html

The Changing Economics of Technological Learning

This paper deals with the emergence of new technologies of learning. In general, new tools and technologies of learning (simulation methods, electronic networks, etc.) ease some of the problems in the economics of learning. They help to reduce costs of information processing and to preserve technological diversity, as it is economically feasible to maintain alternative technology designs much longer. These effects in turn have a positive influence on the adaptive capacity of the techno-economic system. First, it enables to explore an entire spectrum of technological variety and thus to broaden the portfolio of technological alternatives. Second, it enables to produce both effective outputs and knowledge in the process of using a technology. This means that knowledge and information about environmental impacts of a technology can be continuously generated very early on

Chevalier Jackson, M.D. (1865-1958): Il ne se repose jamais.

In the final year of the American Civil War, 1865, Chevalier Jackson was born on the 4th of November just outside Pittsburgh, Pennsylvania. The eldest of three sons of a poor, livestock-raising family, Jackson was raised in a period of social and political unrest. He was perhaps an even more unrestful boy. The description of his childhood days from his father’s father—Il ne se repose jamais, ‘‘He never rests’’—would ultimately reflect the man, doctor, and evangelist Jackson would later become.1 Indeed, he never did rest, Jackson would tirelessly pave the way for modern bronchoscopy and endoscopy as a whole; bringing international renown not only to himself, but also to his specialty

A comparison between detailed and configuration-averaged collisional-radiative codes applied to non-local thermal equilibrium plasma

A collisional-radiative model describing nonlocal-thermodynamic-equilibrium plasmas is developed. It is based on the HULLAC (Hebrew University Lawrence Livermore Atomic Code) suite for the transitions rates, in the zero-temperature radiation field hypothesis. Two variants of the model are presented: the first one is configuration averaged, while the second one is a detailed level version. Comparisons are made between them in the case of a carbon plasma; they show that the configuration-averaged code gives correct results for an electronic temperature Te=10 eV (or higher) but fails at lower temperatures such as Te=1 eV. The validity of the configuration-averaged approximation is discussed: the intuitive criterion requiring that the average configuration-energy dispersion must be less than the electron thermal energy turns out to be a necessary but far from sufficient condition. Another condition based on the resolution of a modified rate-equation system is proposed. Its efficiency is emphasized in the case of low-temperature plasmas. Finally, it is shown that near-threshold autoionization cascade processes may induce a severe failure of the configuration-average formalism.Comment: 9