1,485 research outputs found
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 ) is studied with a perturbative method: the
Lyapunov-Schmidt reduction. Existence of critical points is shown in ambient
manifolds -where is a metric close
and asymptotic to the euclidean one. With the same technique a non existence
result is proved in general Riemannian manifolds 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
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