Kohn-Sham calculations combined with an average pair-density functional theory

A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism are derived. A preliminary construction of a fully self-consitent scheme is also presented in this framework.Comment: submitted to Int. J. Mod. Phys. B (proceedings of the 30th International Workshop on Condensed Matter Theories

Propositional computability logic I

In the same sense as classical logic is a formal theory of truth, the recently initiated approach called computability logic is a formal theory of computability. It understands (interactive) computational problems as games played by a machine against the environment, their computability as existence of a machine that always wins the game, logical operators as operations on computational problems, and validity of a logical formula as being a scheme of "always computable" problems. The present contribution gives a detailed exposition of a soundness and completeness proof for an axiomatization of one of the most basic fragments of computability logic. The logical vocabulary of this fragment contains operators for the so called parallel and choice operations, and its atoms represent elementary problems, i.e. predicates in the standard sense. This article is self-contained as it explains all relevant concepts. While not technically necessary, however, familiarity with the foundational paper "Introduction to computability logic" [Annals of Pure and Applied Logic 123 (2003), pp.1-99] would greatly help the reader in understanding the philosophy, underlying motivations, potential and utility of computability logic, -- the context that determines the value of the present results. Online introduction to the subject is available at http://www.cis.upenn.edu/~giorgi/cl.html and http://www.csc.villanova.edu/~japaridz/CL/gsoll.html .Comment: To appear in ACM Transactions on Computational Logi

London dispersion forces without density distortion: a path to first principles inclusion in density functional theory

We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a constrained search formalism for a supramolecular wavefunction that is forced to leave the diagonal of the many-body density matrix of each fragment unchanged, and is exact for the interaction between one-electron densities. We discuss several aspects: the needed features a density functional approximation for the exchange-correlation holes of the monomers should have, the optimal choice of the one-electron basis needed (named "dispersals"), and the functional derivative with respect to monomer density variations.Comment: 12 pages, 4 figure

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

Decoherence-assisted transport and quantum criticalities

We study the dynamics of a two-level quantum system interacting with an external environment that takes the form of an XY spin chain in the presence of an external magnetic field. While the presence of the bath itself can enhance the transition probability from the lower level to the upper level of the system, we show that this noise-assisted phenomenon is sensitive to a change of the quantum phase of the environment. The derivative of the transition probability displays a maximum in correspondence with the critical value of the applied field both in the case of isotropic and anisotropic chains

Winter precipitation and cyclones in the Mediterranean region: future climate scenarios in a regional simulation

Future climate projections show higher/lower winter (Dec-Jan-Feb) precipitation in the northern/southern Mediterranean region than in present climate conditions. This paper analyzes the results of regional model simulations of the A2 and B2 scenarios, which confirm this opposite precipitation change and link it to the change of cyclone activity. The increase of the winter cyclone activity in future climate scenarios over western Europe is responsible for the larger precipitation at the northern coast of the basin, though the bulk of the change is located outside the Mediterranean region. The reduction of cyclone activity inside the Mediterranean region in future scenarios is responsible for the lower precipitation at the southern and eastern Mediterranean coast

Spin Resolution of the Electron-Gas Correlation Energy: Positive same-spin contribution

The negative correlation energy per particle of a uniform electron gas of density parameter $r_s$ and spin polarization $\zeta$ is well known, but its spin resolution into up-down, up-up, and down-down contributions is not. Widely-used estimates are incorrect, and hamper the development of reliable density functionals and pair distribution functions. For the spin resolution, we present interpolations between high- and low-density limits that agree with available Quantum Monte Carlo data. In the low-density limit for $\zeta = 0$, we find that the same-spin correlation energy is unexpectedly positive, and we explain why. We also estimate the up and down contributions to the kinetic energy of correlation.Comment: new version, to appear in PRB Rapid Communicatio