The interaction-strength interpolation method for main-group chemistry: benchmarking, limitations, and perspectives

We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes exact-exchange as well as the G\"orling-Levy second-order energy. We have analyzed in detail the basis-set dependence of the ISI functional, its dependence on the ground-state orbitals, and the influence of the size-consistency problem. We show and explain some of the expected limitations of the ISI functional (i.e. for atomization energies), but also unexpected results, such as the good performance for the interaction energy of dispersion-bonded complexes when the ISI correlation is used as a correction to Hartree-Fock.Comment: 20 pages, 20 figure

Modelling bark beetle disturbances in a large scale forest scenario model to assess climate change impacts and evaluate adaptive management strategies

To study potential consequences of climate-induced changes in the biotic disturbance regime at regional to national scale we integrated a model of Ips typographus (L. Scol. Col.) damages into the large-scale forest scenario model EFISCEN. A two-stage multivariate statistical meta-model was used to upscale stand level damages by bark beetles as simulated in the hybrid forest patch model PICUS v1.41. Comparing EFISCEN simulations including the new bark beetle disturbance module against a 15-year damage time series for Austria showed good agreement at province level (R² between 0.496 and 0.802). A scenario analysis of climate change impacts on bark beetle-induced damages in Austria¿s Norway spruce [Picea abies (L.) Karst.] forests resulted in a strong increase in damages (from 1.33 Mm³ a¿1, period 1990¿2004, to 4.46 Mm³ a¿1, period 2095¿2099). Studying two adaptive management strategies (species change) revealed a considerable time-lag between the start of adaptation measures and a decrease in simulated damages by bark beetle

Adiabatic connection at negative coupling strengths

The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple physical solution is presented and its implications for DFT (as well as its limitations) are discussed. For two-electron systems (a case in which the present solution can be calculated exactly), we find that an interpolation between the limit $\alpha\to-\infty$ and the opposite limit of infinitely strong repulsion ($\alpha\to+\infty$) yields a rather accurate estimate of the second-order correlation energy E\cor\glt[\rho] for several different densities $\rho$, without using virtual orbitals. The same procedure is also applied to the Be isoelectronic series, analyzing the effects of near-degeneracy.Comment: 9 pages, submitted to PR

Density functional theory for strongly-interacting electrons: Perspectives for Physics and Chemistry

Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three years, the mathematical structure of the strong-interaction limit of density functional theory has been uncovered, and exact information on this limit has started to become available. The aim of this paper is to give a perspective on how this new piece of exact information can be used to treat situations that are problematic for standard Kohn-Sham DFT. One way to use the strong-interaction limit, more relevant for solid-state physical devices, is to define a new framework to do practical, non-conventional, DFT calculations in which a strong-interacting reference system is used instead of the traditional non-interacting one of Kohn and Sham. Another way to proceed, more related to chemical applications, is to include the exact treatment of the strong-interaction limit into approximate exchange-correlation energy density functionals in order to describe difficult situations such as the breaking of the chemical bond. © 2010 the Owner Societies

Spin dependent fragmentation function at Belle

The measurement of the so far unknown chiral-odd quark transverse spin distribution in either semi-inclusive DIS (SIDIS) or inclusive measurements in pp collisions at RHIC has an additional chiral-odd fragmentation function appearing in the cross section. These chiral-odd fragmentation functions (FF) can for example be the so-called Collins FF or the Interference FF. HERMES has given a first hint that these FFs are nonzero, however in order to measure the transversity one needs these FFs to be precisely known. We have used 29.0 fb$^{-1}$ of data collected by the Belle experiment at the KEKB $e^+e^-$ collider to measure azimuthal asymmetries for different charge combinations of pion pairs and thus access the Collins FF.Comment: Results presented at the DIS 2006 conference in Tsukuba, Japa

Double transverse spin asymmetry in the p↑pˉ↑p^\uparrow\bar{p}^\uparrow Drell-Yan process from Sivers functions

We show that the transverse double spin asymmetry (DSA) in the Drell-Yan process contributed only from the Sivers functions can be picked out by the weighting function $\frac{Q_T}{M^2}(\cos(\phi-\phi_{S_1})\cos(\phi-\phi_{S_2})+3\sin(\phi-\phi_{S_1})\sin(\phi-\phi_{S_2}))$. The asymmetry is proportional to the product of two Sivers functions from each hadron $f_{1T}^{\perp(1)}\times f_{1T}^{\perp (1)}$. Using two sets of Sivers functions extracted from the semi-inclusive deeply elastic scattering data at HERMES, we estimate this asymmetry in the $p^\uparrow\bar{p}^\uparrow$ Drell-Yan process which is possible to be performed in HESR at GSI. The prediction of DSA in the Drell-Yan process contributed by the function g_{1T}(x,\Vec k_T^2), which can be extracted by the weighting function $\frac{Q_T}{M^2}(3\cos(\phi-\phi_{S_1})\cos(\phi-\phi_{S_2})+\sin(\phi-\phi_{S_1})\sin(\phi-\phi_{S_2}))$, is also given at GSI.Comment: 6 latex pages, 2 figures, to appear in PR

The Fermionic Density-functional at Feshbach Resonance

We consider a dilute gas of neutral unpolarized fermionic atoms at zero temperature.The atoms interact via a short range (tunable) attractive interaction. We demonstrate analytically a curious property of the gas at unitarity. Namely, the correlation energy of the gas, evaluated by second order perturbation theory, has the same density dependence as the first order exchange energy, and the two almost exactly cancel each other at Feshbach resonance irrespective of the shape of the potential, provided $(\mu r_s) >> 1$. Here $(\mu)^{-1}$ is the range of the two-body potential, and $r_s$ is defined through the number density $n=3/(4\pi r_s^3)$. The implications of this result for universality is discussed.Comment: Five pages, one table. accepted for publication in PR