Exact Maps in Density Functional Theory for Lattice Models

In the present work, we employ exact diagonalization for model systems on a real-space lattice to explicitly construct the exact density-to-potential and for the first time the exact density-to-wavefunction map that underly the Hohenberg-Kohn theorem in density functional theory. Having the explicit wavefunction-to- density map at hand, we are able to construct arbitrary observables as functionals of the ground-state density. We analyze the density-to-potential map as the distance between the fragments of a system increases and the correlation in the system grows. We observe a feature that gradually develops in the density-to-potential map as well as in the density-to-wavefunction map. This feature is inherited by arbitrary expectation values as functional of the ground-state density. We explicitly show the excited-state energies, the excited-state densities, and the correlation entropy as functionals of the ground-state density. All of them show this exact feature that sharpens as the coupling of the fragments decreases and the correlation grows. We denominate this feature as intra-system steepening. We show that for fully decoupled subsystems the intra-system steepening transforms into the well-known inter-system derivative discontinuity. An important conclusion is that for e.g. charge transfer processes between localized fragments within the same system it is not the usual inter-system derivative discontinuity that is missing in common ground-state functionals, but rather the differentiable intra-system steepening that we illustrate in the present work

The exact Hohenberg-Kohn functional for a lattice model

Trabajo presentado al: "Deutsche Physikalische Gesellschaft Spring Meeting" celebrado en Dresden (Alemania) del 30 de marzo al 4 de Abril de 2014.Standard local exchange-correlation and semi-local functionals in ground-state density functional theory are known for their shortcomings in describing correct charge transfer, dissociation energies of molecular ions, and barriers of chemical reactions. To understand the failures of approximate functionals and to gain insight into the behavior of the exact functional, we investigate the exact solution of the many-body Schrödinger equation for a lattice model. Using exact diagonalization, we explicitely construct the exact Hohenberg-Kohn functional and the mapping from densities to wavefunctions. Besides the normal inter-system derivative discontinuity widely discussed in the density-functional theory community, we observe a new feature of the exact functional in the low-density limit. This "intra-system derivative discontinuity" resembles the inter-system derivative discontinuity, but is within the system. The description of many physical phenomena linked to charge-transfer processes (both in the static and dynamical regimes) require a proper account of this "intra-system derivative discontinuity".Peer reviewe

Formation and release of fibrils and functional particles in washing process

Most textile products under the conditions of the washing process release fibrils, which are often carriers of other chemical substances, such as micro/ nanoparticles of dyes, pigments, functional substances, surfactants and softeners that affect on environmental systems. The type and amount of released particles depends on material composition, degree of finishing, wearabilitye and washing conditions. The paper addresses the problem of the formation and release of fibrils, functional and microplastic particles (MP). Research results and examples of best practices to reduce the environmental impact of these particles are highlighted

Formation and release of fibrils and functional particles in washing process

Most textile products under the conditions of the washing process release fibrils, which are often carriers of other chemical substances, such as micro/ nanoparticles of dyes, pigments, functional substances, surfactants and softeners that affect on environmental systems. The type and amount of released particles depends on material composition, degree of finishing, wearabilitye and washing conditions. The paper addresses the problem of the formation and release of fibrils, functional and microplastic particles (MP). Research results and examples of best practices to reduce the environmental impact of these particles are highlighted

Valorization of the Pelister National Park (Macedonia) for hiking, sport, education and recreational tourism

Pelister National Park is the oldest Park inMacedonia and it’s established in 1948. The Park has an abundance of natural and anthropogenic geographical features.Mountaineering, alongside with sports, education and recreational tourism are the leading attractions for the tourists in the Park, which is evident from the system of trails suitable for these activities. The Park has great potential to harmonize the needs of different users. The article is based on empirical research and a review of relevant literature. The empirical research was conducted on a sample of 124 respondentsin order to show the potential for the development of mountain, sport, educational and recreational tourism. The research includes interviews with climbers – presidents of mountaineering organizations in Bitola and the management team of Pelister. Through the research we value the elements referring to attracting visitors to sports and recreation, as well as the elements of influence and management of natural resources in the PelisterNational Park. The results showed that National Parkis mostly practiced for mountaineering and climbing. From sports activitiesthe ones that dominated are skiing, Nordic running and cycling. Also the Park is a place for education and place with potential of developing health tourism

Третман на ателектази

Ателектази се најчести пулмонални компликации и се јавуваат кај 25% од оперираните во торакална и абдоминална хирургија. Најчесто се јавуваат кај постарите и адипозни болни, кај пушачите или кај пациенти кои веке имаат некое респираторно заболување. Ателектазите се евидентни 48 часа по операција и се одговорни за фебрилните епизоди во овој период во преко 90% случајеви

Generiranje i otpuštanje fibrila i funkcionalnih čestica u procesu pranja

Većina tekstilnih proizvoda pod utjecajem parametara procesa pranja otpušta fibrile, koji su često nosači drugih kemijskih supstanci, npr. mikro/nano čestica bojila, pigmenata, funkcionalnih tvari, tenzida, omekšivača koji utječu na okolišne sustave. Vrsta i količina otpuštenih čestica ovisi o sirovinskom sastavu materijala, stupnju oplemenjivanja i trošnosti te uvjetima pranja. U radu je obrađena problematika generiranja i otpuštanja fibrila, funkcionalnih čestica i čestica mikroplastike. Istaknuta su istraživačka postignuća kao i primjeri dobre prakse u smanjivanju opterećenja okoliša ovim česticama

Generiranje i otpuštanje fibrila i funkcionalnih čestica u procesu pranja

Većina tekstilnih proizvoda pod utjecajem parametara procesa pranja otpušta fibrile, koji su često nosači drugih kemijskih supstanci, npr. mikro/nano čestica bojila, pigmenata, funkcionalnih tvari, tenzida, omekšivača koji utječu na okolišne sustave. Vrsta i količina otpuštenih čestica ovisi o sirovinskom sastavu materijala, stupnju oplemenjivanja i trošnosti te uvjetima pranja. U radu je obrađena problematika generiranja i otpuštanja fibrila, funkcionalnih čestica i čestica mikroplastike. Istaknuta su istraživačka postignuća kao i primjeri dobre prakse u smanjivanju opterećenja okoliša ovim česticama

Activated integrins identify functional antigen-specific CD8 T cells within minutes after antigen stimulation

Skin affections after sulfur mustard (SM) exposure include erythema, blister formation and severe inflammation. An antidote or specific therapy does not exist. Anti-inflammatory compounds as well as substances counteracting SM-induced cell death are under investigation. In this study, we investigated the benzylisoquinoline alkaloide berberine (BER), a metabolite in plants like berberis vulgaris, which is used as herbal pharmaceutical in Asian countries, against SM toxicity using a well-established in vitro approach. Keratinocyte (HaCaT) mono-cultures (MoC) or HaCaT/THP-1 co-cultures (CoC) were challenged with 100, 200 or 300 mM SM for 1 h. Post-exposure, both MoC and CoC were treated with 10, 30 or 50 mu M BER for 24 h. At that time, supernatants were collected and analyzed both for interleukine (IL) 6 and 8 levels and for content of adenylate-kinase (AK) as surrogate marker for cell necrosis. Cells were lysed and nucleosome formation as marker for late apoptosis was assessed. In parallel, AK in cells was determined for normalization purposes. BER treatment did not influence necrosis, but significantly decreased apoptosis. Anti-inflammatory effects were moderate, but also significant, primarily in CoC. Overall, BER has protective effects against SM toxicity in vitro. Whether this holds true should be evaluated in future in vivo studies

Sleep and immune function

Sleep and the circadian system exert a strong regulatory influence on immune functions. Investigations of the normal sleep–wake cycle showed that immune parameters like numbers of undifferentiated naïve T cells and the production of pro-inflammatory cytokines exhibit peaks during early nocturnal sleep whereas circulating numbers of immune cells with immediate effector functions, like cytotoxic natural killer cells, as well as anti-inflammatory cytokine activity peak during daytime wakefulness. Although it is difficult to entirely dissect the influence of sleep from that of the circadian rhythm, comparisons of the effects of nocturnal sleep with those of 24-h periods of wakefulness suggest that sleep facilitates the extravasation of T cells and their possible redistribution to lymph nodes. Moreover, such studies revealed a selectively enhancing influence of sleep on cytokines promoting the interaction between antigen presenting cells and T helper cells, like interleukin-12. Sleep on the night after experimental vaccinations against hepatitis A produced a strong and persistent increase in the number of antigen-specific Th cells and antibody titres. Together these findings indicate a specific role of sleep in the formation of immunological memory. This role appears to be associated in particular with the stage of slow wave sleep and the accompanying pro-inflammatory endocrine milieu that is hallmarked by high growth hormone and prolactin levels and low cortisol and catecholamine concentrations