6,655 research outputs found
Exchange-correlation functionals from the strongly-interacting limit of DFT: Applications to model chemical systems
We study model one-dimensional chemical systems (representative of their
three-dimensional counterparts) using the strictly-correlated electrons (SCE)
functional, which, by construction, becomes asymptotically exact in the limit
of infinite coupling strength. The SCE functional has a highly non-local
dependence on the density and is able to capture strong correlation within
Kohn- Sham theory without introducing any symmetry breaking. Chemical systems,
however, are not close enough to the strong-interaction limit so that, while
ionization energies and the stretched H2 molecule are accurately described,
total energies are in general way too low. A correction based on the exact next
leading order in the expansion at infinite coupling strength of the
Hohenberg-Kohn functional largely improves the results.Comment: 9 pages, 6 figures. Submitted to PCCP's Themed Collection on Density
Functional Theory and its Application
A JKO splitting scheme for Kantorovich-Fisher-Rao gradient flows
In this article we set up a splitting variant of the JKO scheme in order to
handle gradient flows with respect to the Kantorovich-Fisher-Rao metric,
recently introduced and defined on the space of positive Radon measure with
varying masses. We perform successively a time step for the quadratic
Wasserstein/Monge-Kantorovich distance, and then for the Hellinger/Fisher-Rao
distance. Exploiting some inf-convolution structure of the metric we show
convergence of the whole process for the standard class of energy functionals
under suitable compactness assumptions, and investigate in details the case of
internal energies. The interest is double: On the one hand we prove existence
of weak solutions for a certain class of reaction-advection-diffusion
equations, and on the other hand this process is constructive and well adapted
to available numerical solvers.Comment: Final version, to appear in SIAM SIM
Density functional theory for strongly-correlated bosonic and fermionic ultracold dipolar and ionic gases
We introduce a density functional formalism to study the ground-state
properties of strongly-correlated dipolar and ionic ultracold bosonic and
fermionic gases, based on the self-consistent combination of the weak and the
strong coupling limits. Contrary to conventional density functional approaches,
our formalism does not require a previous calculation of the interacting
homogeneous gas, and it is thus very suitable to treat systems with tunable
long-range interactions. Due to its asymptotic exactness in the regime of
strong correlation, the formalism works for systems in which standard
mean-field theories fail.Comment: 5 pages, 2 figure
A Genetic Model of Impulsivity, Vulnerability to Drug Abuse and Schizophrenia-Relevant Symptoms With Translational Potential: The Roman High- vs. Low-Avoidance Rats
The bidirectional selective breeding of Roman high- (RHA) and low-avoidance (RLA) rats
for respectively rapid vs. poor acquisition of active avoidant behavior has generated
two lines/strains that differ markedly in terms of emotional reactivity, with RHA rats
being less fearful than their RLA counterparts. Many other behavioral traits have been
segregated along the selection procedure; thus, compared with their RLA counterparts,
RHA rats behave as proactive copers in the face of aversive conditions, display
a robust sensation/novelty seeking (SNS) profile, and show high impulsivity and an
innate preference for natural and drug rewards. Impulsivity is a multifaceted behavioral
trait and is generally defined as a tendency to express actions that are poorly
conceived, premature, highly risky or inappropriate to the situation, that frequently lead
to unpleasant consequences. High levels of impulsivity are associated with several
neuropsychiatric conditions including attention-deficit hyperactivity disorder, obsessive/compulsive
disorder, schizophrenia, and drug addiction. Herein, we review the behavioral
and neurochemical differences between RHA and RLA rats and survey evidence that
RHA rats represent a valid genetic model, with face, construct, and predictive validity,
to investigate the neural underpinnings of behavioral disinhibition, novelty seeking,
impulsivity, vulnerability to drug addiction as well as deficits in attentional processes,
cognitive impairments and other schizophrenia-relevant traits
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 and spin polarization 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 ,
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
Pair-distribution functions of the two-dimensional electron gas
Based on its known exact properties and a new set of extensive fixed-node
reptation quantum Monte Carlo simulations (both with and without backflow
correlations, which in this case turn out to yield negligible improvements), we
propose a new analytical representation of (i) the spin-summed
pair-distribution function and (ii) the spin-resolved potential energy of the
ideal two-dimensional interacting electron gas for a wide range of electron
densities and spin polarization, plus (iii) the spin-resolved pair-distribution
function of the unpolarized gas. These formulae provide an accurate reference
for quantities previously not available in analytic form, and may be relevant
to semiconductor heterostructures, metal-insulator transitions and quantum dots
both directly, in terms of phase diagram and spin susceptibility, and
indirectly, as key ingredients for the construction of new two-dimensional spin
density functionals, beyond the local approximation.Comment: 12 pages, 10 figures; misprints correcte
A Proteomic Study of Memory After Imprinting in the Domestic Chick.
The intermediate and medial mesopallium (IMM) of the domestic chick forebrain has previously been shown to be a memory system for visual imprinting. Learning-related changes occur in certain plasma membrane and mitochondrial proteins in the IMM. Two-dimensional gel electrophoresis/mass spectrometry has been employed to identify more comprehensively learning-related expression of proteins in the membrane-mitochondrial fraction of the IMM 24 h after training. We inquired whether amounts of these proteins in the IMM and a control region (posterior pole of the nidopallium, PPN) are correlated with a behavioral estimate of memory for the imprinting stimulus. Learning-related increases in amounts of the following proteins were found in the left IMM, but not the right IMM or the left or right PPN: (i) membrane cognin; (ii) a protein resembling the P32 subunit of splicing factor SF2; (iii) voltage-dependent anionic channel-1; (iv) dynamin-1; (v) heterogeneous nuclear ribonucleoprotein A2/B1. Learning-related increases in some transcription factors involved in mitochondrial biogenesis were also found, without significant change in mitochondrial DNA copy number. The results indicate that the molecular processes involved in learning and memory underlying imprinting include protein stabilization, increased mRNA trafficking, synaptic vesicle recycling, and specific changes in the mitochondrial proteome.BBSRC grants 8/S18043, BB/H018948/1, Isaac Newton Trust (McCabe). S. Rustaveli National Science Foundation grant 31/01; Ilia State University (Solomonia).This is the final version of the article. It first appeared from Frontiers via http://dx.doi.org/10.3389/fnbeh.2015.0031
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