Optimized Jastrow-Slater wave functions for ground and excited states: Application to the lowest states of ethene

A quantum Monte Carlo method is presented for determining multi-determinantal Jastrow-Slater wave functions for which the energy is stationary with respect to the simultaneous optimization of orbitals and configuration interaction coefficients. The approach is within the framework of the so-called energy fluctuation potential method which minimizes the energy in an iterative fashion based on Monte Carlo sampling and a fitting of the local energy fluctuations. The optimization of the orbitals is combined with the optimization of the configuration interaction coefficients through the use of additional single excitations to a set of external orbitals. A new set of orbitals is then obtained from the natural orbitals of this enlarged configuration interaction expansion. For excited states, the approach is extended to treat the average of several states within the same irreducible representation of the pointgroup of the molecule. The relationship of our optimization method with the stochastic reconfiguration technique by Sorella et al. is examined. Finally, the performance of our approach is illustrated with the lowest states of ethene, in particular with the difficult case of the singlet 1B_1u state.Comment: 12 pages, 2 figure

An integrative review

In the neuroscience of language, phonemes are frequently described as multimodal units whose neuronal representations are distributed across perisylvian cortical regions, including auditory and sensorimotor areas. A different position views phonemes primarily as acoustic entities with posterior temporal localization, which are functionally independent from frontoparietal articulatory programs. To address this current controversy, we here discuss experimental results from neuroimaging (fMRI) as well as transcranial magnetic stimulation (TMS) studies. On first glance, a mixed picture emerges, with earlier research documenting neurofunctional distinctions between phonemes in both temporal and frontoparietal sensorimotor systems, but some recent work seemingly failing to replicate the latter. Detailed analysis of methodological differences between studies reveals that the way experiments are set up explains whether sensorimotor cortex maps phonological information during speech perception or not. In particular, acoustic noise during the experiment and ‘motor noise’ caused by button press tasks work against the frontoparietal manifestation of phonemes. We highlight recent studies using sparse imaging and passive speech perception tasks along with multivariate pattern analysis (MVPA) and especially representational similarity analysis (RSA), which succeeded in separating acoustic-phonological from general-acoustic processes and in mapping specific phonological information on temporal and frontoparietal regions. The question about a causal role of sensorimotor cortex on speech perception and understanding is addressed by reviewing recent TMS studies. We conclude that frontoparietal cortices, including ventral motor and somatosensory areas, reflect phonological information during speech perception and exert a causal influence on understanding

Modelling concrete and abstract concepts using brain-constrained deep neural networks

A neurobiologically constrained deep neural network mimicking cortical areas relevant for sensorimotor, linguistic and conceptual processing was used to investigate the putative biological mechanisms underlying conceptual category formation and semantic feature extraction. Networks were trained to learn neural patterns representing specific objects and actions relevant to semantically ‘ground’ concrete and abstract concepts. Grounding sets consisted of three grounding patterns with neurons representing specific perceptual or action-related features; neurons were either unique to one pattern or shared between patterns of the same set. Concrete categories were modelled as pattern triplets overlapping in their ‘shared neurons’, thus implementing semantic feature sharing of all instances of a category. In contrast, abstract concepts had partially shared feature neurons common to only pairs of category instances, thus, exhibiting family resemblance, but lacking full feature overlap. Stimulation with concrete and abstract conceptual patterns and biologically realistic unsupervised learning caused formation of strongly connected cell assemblies (CAs) specific to individual grounding patterns, whose neurons were spread out across all areas of the deep network. After learning, the shared neurons of the instances of concrete concepts were more prominent in central areas when compared with peripheral sensorimotor ones, whereas for abstract concepts the converse pattern of results was observed, with central areas exhibiting relatively fewer neurons shared between pairs of category members. We interpret these results in light of the current knowledge about the relative difficulty children show when learning abstract words. Implications for future neurocomputational modelling experiments as well as neurobiological theories of semantic representation are discussed

Lifshitz transitions and quasiparticle de-renormalization in YbRh2_2Si2_2

We study the effect of magnetic fields up to 15 T on the heavy fermion state of YbRh$_2$Si$_2$ via Hall effect and magnetoresistance measurements down to 50 mK. Our data show anomalies at three different characteristic fields. We compare our data to renormalized band structure calculations through which we identify Lifshitz transitions associated with the heavy fermion bands. The Hall measurements indicate that the de-renormalization of the quasiparticles, {\it i.e} the destruction of the local Kondo singlets, occurs smoothly while the Lifshitz transitions occur within rather confined regions of the magnetic field.Comment: 7 pages, 5 figure

On Silicon Carbide Grains as the Carrier of the 21 Micron Emission Feature in Post-Asymptotic Giant Branch Stars

The mysterious 21mu emission feature seen in 12 proto-planetary nebulae (PPNe) remains unidentified since its first detection in 1989. Over a dozen of candidate materials have been proposed within the past decade, but none of them has received general acceptance. Very recently, silicon carbide (SiC) grains with impurities were suggested to be the carrier of this enigmatic feature, based on recent laboratory data that doped SiC grains exhibit a resonance at \~21mu. This proposal gains strength from the fact that SiC is a common dust species in carbon-rich circumstellar envelopes. However, SiC dust has a strong vibrational band at ~11.3mu. We show in this Letter that in order to be consistent with the observed flux ratios of the 11.3mu feature to the 21mu feature, the band strength of the 21mu resonance has to be very strong, too strong to be consistent with current laboratory measurements. But this does not yet readily rule out the SiC hypothesis since recent experimental results have demonstrated that the 21mu resonance of doped SiC becomes stronger as the C impurity increases. Further laboratory measurements of SiC dust with high fractions of C impurity are urgently needed to test the hypothesis of SiC as the carrier of the 21mu feature.Comment: 14 pages, 3 figures, accepted for publication in ApJ

D-string on near horizon geometries and infinite conformal symmetry

We show that the symmetries of effective D-string actions in constant dilaton backgrounds are directly related to homothetic motions of the background metric. In presence of such motions, there are infinitely many nonlinearly realized rigid symmetries forming a loop (or loop like) algebra. Near horizon (AdS) D3 and D1+D5 backgrounds are discussed in detail and shown to provide 2d interacting field theories with infinite conformal symmetry.Comment: 5 pages, revtex, no figures; symmetry transformations for BI action added, coupling of D-string to RR 2-form in D1-D5 background corrected; final version, to appear in Phys. Rev. Let

Incoherent vector vortex-mode solitons in self-focusing nonlinear media

We suggest a novel type of composite spatial optical soliton created by a coherent vortex beam guiding a partially incoherent light beam in a self-focusing nonlinear medium. We show that the incoherence of the guided mode may enhance, rather than suppress, the vortex azimuthal instability, and also demonstrate strong destabilization of dipole-mode solitons by partially incoherent light

A Mismatch Negativity Study of (A)Grammatical and Meaningful/less Mini- Constructions

Clinical language performance and neurophysiological correlates of language processing were measured before and after intensive language therapy in patients with chronic (time post stroke >1 year) post stroke aphasia (PSA). As event-related potential (ERP) measure, the mismatch negativity (MMN) was recorded in a distracted oddball paradigm to short spoken sentences. Critical ‘deviant’ sentence stimuli where either well-formed and meaningful, or syntactically, or lexico-semantically incorrect. After 4 weeks of speech- language therapy (SLT) delivered with high intensity (10.5 h per week), clinical language assessment with the Aachen Aphasia Test battery demonstrated significant linguistic improvements, which were accompanied by enhanced MMN responses. More specifically, MMN amplitudes to grammatically correct and meaningful mini-constructions and to ‘jabberwocky’ sentences containing a pseudoword significantly increased after therapy. However, no therapy-related changes in MMN responses to syntactically incorrect strings including agreement violations were observed. While MMN increases to well-formed meaningful strings can be explained both at the word and construction levels, the neuroplastic change seen for ‘jabberwocky’ sentences suggests an explanation in terms of constructions. The results confirm previous reports that intensive SLT leads to improvements of linguistic skills in chronic aphasia patients and now demonstrate that this clinical improvement is associated with enhanced automatic brain indexes of construction processing, although no comparable change is present for ungrammatical strings. Furthermore, the data confirm that the language-induced MMN is a useful tool to map functional language recovery in PSA

Interplay between Kondo suppression and Lifshitz transitions in YbRh2_2Si2_2 at high magnetic fields

We investigate the magnetic field dependent thermopower, thermal conductivity, resistivity and Hall effect in the heavy fermion metal YbRh2Si2. In contrast to reports on thermodynamic measurements, we find in total three transitions at high fields, rather than a single one at 10 T. Using the Mott formula together with renormalized band calculations, we identify Lifshitz transitions as their origin. The predictions of the calculations show that all experimental results rely on an interplay of a smooth suppression of the Kondo effect and the spin splitting of the flat hybridized bands.Comment: 5 pages, 4 figure