Ultra-nonlocality in density functional theory for photo-emission spectroscopy

We derive an exact expression for the photo-current of photo-emission spectroscopy using time-dependent current density functional theory (TDCDFT). This expression is given as an integral over the Kohn-Sham spectral function renormalized by effective potentials that depend on the exchange-correlation kernel of current density functional theory. We analyze in detail the physical content of this expression by making a connection between the density-functional expression and the diagrammatic expansion of the photo-current within many-body perturbation theory. We further demonstrate that the density functional expression does not provide us with information on the kinetic energy distribution of the photo-electrons. Such information can, in principle, be obtained from TDCDFT by exactly modeling the experiment in which the photo-current is split into energy contributions by means of an external electromagnetic field outside the sample, as is done in standard detectors. We find, however, that this procedure produces very nonlocal correlations between the exchange-correlation fields in the sample and the detector.Comment: 11 pages, 11 figure

Heavy flavor in heavy-ion collisions at RHIC and RHIC II

In the initial years of operation, experiments at the Relativistic Heavy Ion Collider (RHIC) have identified a new form of matter formed in nuclei-nuclei collisions at energy densities more than 100 times that of a cold atomic nucleus. Measurements and comparison with relativistic hydrodynamic models indicate that the matter thermalizes in an unexpectedly short time, has an energy density at least 15 times larger than needed for color deconfinement, has a temperature about twice the critical temperature predicted by lattice QCD, and appears to exhibit collective motion with ideal hydrodynamic properties - a "perfect liquid" that appears to flow with a near-zero viscosity to entropy ratio - lower than any previously observed fluid and perhaps close to a universal lower bound. However, a fundamental understanding of the medium seen in heavy-ion collisions at RHIC does not yet exist. The most important scientific challenge for the field in the next decade is the quantitative exploration of the new state of nuclear matter. That will require new data that will, in turn, require enhanced capabilities of the RHIC detectors and accelerator. In this report we discuss the scientific opportunities for an upgraded RHIC facility - RHIC II - in conjunction with improved capabilities of the two large RHIC detectors, PHENIX and STAR. We focus solely on heavy flavor probes. Their production rates are calculable using the well-established techniques of perturbative QCD and their sizable interactions with the hot QCD medium provide unique and sensitive measurements of its crucial properties making them one of the key diagnostic tools available to us.Comment: 96 pages, 53 figures. Accepted for publication in Physics Reports. Fixed typo in Fig. 15 captio

Semiclassical model for calculating fully differential ionization cross sections of the H2_2 molecule

Fully differential cross sections are calculated for the ionization of H$_2$ by fast charged projectiles using a semiclassical model developed previously for the ionization of atoms. The method is tested in case of 4 keV electron and 6 MeV proton projectiles. The obtained results show good agreement with the available experimental data. Interference effects due to the two-center character of the target are also observed and analyzed.Comment: 11 pages, 4 figure

Degenerate ground states and nonunique potentials: breakdown and restoration of density functionals

The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show that in formulations of density-functional theory (DFT) that employ more than one density variable, applied to systems with a degenerate ground state, there is a subtle loophole in the HK theorem, as all mappings between densities, wave functions and potentials can break down. Two weaker theorems which we prove here, the joint-degeneracy theorem and the internal-energy theorem, restore the internal, total and exchange-correlation energy functionals to the extent needed in applications of DFT to atomic, molecular and solid-state physics and quantum chemistry. The joint-degeneracy theorem constrains the nature of possible degeneracies in general many-body systems

Gene Loss and Horizontal Gene Transfer Contributed to the Genome Evolution of the Extreme Acidophile “Ferrovum”

Indexación: Web of Science. Scopus.Acid mine drainage (AMD), associated with active and abandoned mining sites, is a habitat for acidophilic microorganisms that gain energy from the oxidation of reduced sulfur compounds and ferrous iron and that thrive at pH below 4. Members of the recently proposed genus "Ferrovurn" are the first acidophilic iron oxidizers to be described within the Betaproteobacteria. Although they have been detected as typical community members in AMD habitats worldwide, knowledge of their phylogenetic and metabolic diversity is scarce. Genomics approaches appear to be most promising in addressing this lacuna since isolation and cultivation of "Ferrovurn" has proven to be extremely difficult and has so far only been successful for the designated type strain-Ferrovum myxofaciens" P3G. In this study, the genomes of two novel strains of "Ferrovurn" (PN-J185 and Z-31) derived from water samples of a mine water treatment plant were sequenced. These genomes were compared with those of "Ferrovum" sp. JA12 that also originated from the mine water treatment plant, and of the type strain (P3G). Phylogenomic scrutiny suggests that the four strains represent three "Ferrovum" species that cluster in two groups (1 and 2). Comprehensive analysis of their predicted metabolic pathways revealed that these groups harbor characteristic metabolic profiles, notably with respect to motility, chemotaxis, nitrogen metabolism, biofilm formation and their potential strategies to cope with the acidic environment. For example, while the "F myxofaciens" strains (group 1) appear to be motile and diazotrophic, the non-motile group 2 strains have the predicted potential to use a greater variety of fixed nitrogen sources. Furthermore, analysis of their genome synteny provides first insights into their genome evolution, suggesting that horizontal gene transfer and genome reduction in the group 2 strains by loss of genes encoding complete metabolic pathways or physiological features contributed to the observed diversification.http://journal.frontiersin.org/article/10.3389/fmicb.2016.00797/ful

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green's function theory but incorporating information from density functional theory, has already been demonstrated for the optical gaps and spectra of solid-state systems. Interest in photoactive hybrid organic/inorganic systems has recently increased, and so has the use of the BSE for computing neutral excitations of organic molecules. However, no systematic benchmarks of the BSE for neutral electronic excitations of organic molecules exist. Here, we study the performance of the BSE for the 28 small molecules in Thiel's widely-used time-dependent density functional theory benchmark set [M. Schreiber et al. J. Chem. Phys. 128, 134110 (2008)]. We observe that the BSE produces results that depend critically on the mean-field starting point employed in the perturbative approach. We find that this starting point dependence is mainly introduced through the quasiparticle energies obtained at the intermediate GW step, and that with a judicious choice of starting mean-field, singlet excitation energies obtained from BSE are in excellent quantitative agreement with higher-level wavefunction methods. The quality of the triplet excitations is slightly less satisfactory

Excitations and benchmark ensemble density functional theory for two electrons

A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.Comment: 15 pages, supplemental material pd

Anisotropic splitting of intersubband spin plasmons in quantum wells with bulk and structural inversion asymmetry

In semiconductor heterostructures, bulk and structural inversion asymmetry and spin-orbit coupling induce a k-dependent spin splitting of valence and conduction subbands, which can be viewed as being caused by momentum-dependent crystal magnetic fields. This paper studies the influence of these effective magnetic fields on the intersubband spin dynamics in an asymmetric n-type GaAs/AlGaAs quantum well. We calculate the dispersions of intersubband spin plasmons using linear response theory. The so-called D'yakonov-Perel' decoherence mechanism is inactive for collective intersubband excitations, i.e., crystal magnetic fields do not lead to decoherence of spin plasmons. Instead, we predict that the main signature of bulk and structural inversion asymmetry in intersubband spin dynamics is a three-fold, anisotropic splitting of the spin plasmon dispersion. The importance of many-body effects is pointed out, and conditions for experimental observation with inelastic light scattering are discussed.Comment: 8 pages, 6 figure

Atmospheric blocking and intercomparison of objective detection methods: flow field characteristics.

Objective methods for identifying and quantifying atmospheric blocking have been developed over recent decades, primarily targeting North Atlantic blocks. Differences arise from these methods, leading to changes in the resultant blocking climatology. To understand these differences, and better inform future assessments built on quantitative detection of blocks, this paper examines blocking properties produced by three different objective detection algorithms over the global extratropics. Blocking criteria examined include 500 hPa geopotential height anomaly ( Z∗ ), column-averaged potential vorticity anomaly ( PV∗ ), and 500 hPa geopotential height gradient (AGP). Results are analyzed for blocking climatologies and for instantaneous blocking patterns, as well as distributions of block size, speed, duration, and distance traveled. The results emphasize physical characteristics of the flow field and the subsequent blocking regions that emerge; overall, PV∗ and Z∗ blocked regions often have higher pattern correlation and spatial similarity, though these two methods also display high agreement with AGP in some instances. Z∗ finds the largest (and greatest number of) blocked regions, while PV∗ -detected regions are smallest in all instances except Southern Hemisphere winter. In some cases, PV∗ tracks a nearby jet streak, leading to differences with height-based algorithms. All three algorithms detect some questionable low-latitude blocks that are stationary and persist but do not impair zonal flow, although at different times. Therefore, careful consideration of the algorithm biases is important in future blocking studies. For example, linking extreme weather to detected blocking could vary substantially depending on the algorithm used