Long-range correlation energy calculated from coupled atomic response functions

An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and organic/inorganic interfaces. Even small errors in the correlation energy can have a large impact on the description of chemical and physical properties in the systems of interest. In this context, the development of efficient approaches for the accurate calculation of the long-range correlation energy (and hence dispersion) is the main challenge. In the last years a number of methods have been developed to augment density functional approximations via dispersion energy corrections, but most of these approaches ignore the intrinsic many-body nature of correlation effects, leading to inconsistent and sometimes even qualitatively incorrect predictions. Here we build upon the recent many-body dispersion (MBD) framework, which is intimately linked to the random-phase approximation for the correlation energy. We separate the correlation energy into short-range contributions that are modeled by semi-local functionals and long-range contributions that are calculated by mapping the complex all-electron problem onto a set of atomic response functions coupled in the dipole approximation. We propose an effective range-separation of the coupling between the atomic response functions that extends the already broad applicability of the MBD method to non-metallic materials with highly anisotropic responses, such as layered nanostructures. Application to a variety of high-quality benchmark datasets illustrates the accuracy and applicability of the improved MBD approach, which offers the prospect of first-principles modeling of large structurally complex systems with an accurate description of the long-range correlation energy.Comment: 15 pages, 3 figure

Spin-orbit excitations of quantum wells

Confinement asymmetry effects on the photoabsorption of a quantum well are discussed by means of a sum-rules approach using a Hamiltonian including a Rashba spin-orbt coupling. We show that while the strength of the excitation is zero when the spin-orbit coupling is neglected, the inclusion of the spin-orbit interaction gives rise to a non zero strength and mean excitation energy in the far-infrared region. A simple expression for these quantities up to the second order in the Rashba parameter was derived. The effect of two-body Coulomb interaction is then studied by means of a Quantum Monte Carlo calculation, showing that electron-electron correlations induce only a small deviation from the independent particle model result

Gauge approach to the specific heat in the normal state of cuprates

Many experimental features of the electronic specific heat and entropy of high Tc cuprates in the normal state, including the nontrivial temperature dependence of the specific heat coefficient and negative intercept of the extrapolated entropy to T=0 for underdoped cuprates, are reproduced using the spin-charge gauge approach to the t-J model. The entropy turns out to be basically due to fermionic excitations, but with a temperature dependence of the specific heat coefficient controlled by fluctuations of a gauge field coupling them to gapful bosonic excitations. In particular the negative intercept of the extrapolated entropy at T=0 in the pseudogap ``phase'' is attributed to the scalar component of the gauge field, which implements the local no-double occupancy constraint.Comment: 5 pages, 5 figure

The Conformal Willmore Functional: a Perturbative Approach

The conformal Willmore functional (which is conformal invariant in general Riemannian manifold $(M,g)$) is studied with a perturbative method: the Lyapunov-Schmidt reduction. Existence of critical points is shown in ambient manifolds $(\mathbb{R}^3, g_\epsilon)$ -where $g_\epsilon$ is a metric close and asymptotic to the euclidean one. With the same technique a non existence result is proved in general Riemannian manifolds $(M,g)$ of dimension three.Comment: 34 pages; Journal of Geometric Analysis, on line first 23 September 201

Quasi-periodic solutions of completely resonant forced wave equations

We prove existence of quasi-periodic solutions with two frequencies of completely resonant, periodically forced nonlinear wave equations with periodic spatial boundary conditions. We consider both the cases the forcing frequency is: (Case A) a rational number and (Case B) an irrational number.Comment: 25 pages, 1 figur

How school and university supervising staff perceive the pre-service teacher education practicum: A comparative study

This paper reports on research conducted in two Australian universities to evaluate factors that are perceived to significantly impact on the professional experiences of pre-service teachers during practicum. Contextualised within teacher education programs in an urban university in Tasmania and a regional university in Queensland, the particular focus of this paper is the beliefs and experiences of school and university supervising staff members regarding the efficacy of the practicum in enabling students to integrate into practice the knowledge and skills they have acquired in their university coursework. Findings generated from the comparative analysis of both mixed methods studies revealed some differences but predominantly a number of similarities between the perceptions of the two samples of school practitioners and university staff members towards practicum. Three key findings are presented and discussed in this paper

Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals-corrected Density Functional Theory

The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using the Maximally Localized Wannier functions, is applied to the study of the adsorption of rare-gas atoms (Ne, Ar, Kr, and Xe) on the Cu(111) and Pb(111) surfaces, at three high-symmetry sites. We evaluate the equilibrium binding energies and distances, and the induced work-function changes and dipole moments. We find that, for Ne, Ar, and Kr on the Cu(111) surface the different adsorption configurations are characterized by very similar binding energies, while the favored adsorption site for Xe on Cu(111) is on top of a Cu atom, in agreement with previous theoretical calculations and experimental findings, and in common with other close-packed metal surfaces. Instead, the favored site is always the hollow one on the Pb(111) surface, which therefore represents an interesting system where the investigation of high-coordination sites is possible. Moreover, the Pb(111) substrate is subject, upon rare-gas adsorption, to a significantly smaller change in the work function (and to a correspondingly smaller induced dipole moment) than Cu(111). The role of the chosen reference DFT functional and of different Van der Waals corrections, and their dependence on different rare-gas adatoms, are also discussed

Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

Despite the potentialities of the quantum mechanics (QM)/fluctuating charge (FQ) approach to model the spectral properties of solvated systems, its extensive use has been hampered by the lack of reliable parametrizations of solvents other than water. In this paper, we substantially extend the applicability of QM/FQ to solvating environments of different polarities and hydrogen-bonding capabilities. The reliability and robustness of the approach are demonstrated by challenging the model to simulate solvatochromic shifts of four organic chromophores, which display large shifts when dissolved in apolar, aprotic or polar, protic solvents

Familial hypercholesterolemia in cardiac rehabilitation: a new field of interest

Familial hypercholesterolemia (FH) is a frequently undiagnosed genetic disease characterized by substantial elevations of low-density lipoprotein cholesterol (LDL-C). The prevalence of heterozygous FH (HeFH) in the general population is 1:500 inhabitants, while the prevalence of homozygous FH (HoFH) is 1:1,000,000. If FH is not identified and aggressively treated at an early age, affected individuals have a 20-fold increased lifetime risk of coronary heart disease compared with the general population. This narrative review provide a concise overview of recommendations for diagnosis and treatment of adults and children with FH, and discuss the utility of considering FH as a comorbidity at the entry of cardiac rehabilitation programme