Cusp relation for the Pauli potential

In orbital-free density functional theory, only a Schr&ouml;dinger-like equation has to be solved for the square root of the electron density. In this equation, however, there is an extra potential in addition to the Kohn-Sham potential, the so-called Pauli potential. Cusp relations are now presented for this Pauli potential for spherically symmetric systems.</p

Flexibility of the quasi-non-uniform exchange-correlation approximation

In our previous study [Phys. Rev. B 86, 201104 (2012).] we introduced the so-called quasi-non-uniform gradient-level exchange-correlation approximation (QNA) and demonstrated its strength in producing highly accurate equilibrium volumes for metals and their alloys within density-functional theory. In this paper we extend the scheme to include the accuracy of the bulk modulus as an additional figure of merit and show that this scheme is flexible enough to allow the computation of accurate equilibrium volumes and bulk moduli at the same time. The power and feasibility of this scheme is demonstrated on NiAl and FeV binary alloys.</p

Chikungunya virus infections in Finnish travellers 2009-2019 : Infection Ecology & Epidemiology

ABSTRACT The mosquito-borne chikungunya virus (CHIKV) causes an acute febrile illness with rash, joint and muscle pain.A realtime RT-PCR assay for CHIKV detecting non-structural protein (nsP2; CHIKV nsP2-RT-qPCR) was set up. All the serodiagnosed CHIKV cases detected during 2009-2019 in Finland were screened with the assay, followed by isolations attempts and sequencing using Sanger and next generation sequencing (NGS). To validate the assay external and in-house quality control samples were used and all were correctly identified. Specificity of the assay was 100%. Assay was sensitive to detect CHIKV RNA in dilution of 10-8.During years 2009-2019 34 patients were diagnosed for acute CHIKV infection. Twelve out of 34 cases were positive by CHIKV nsP2-RT-qPCR.Two CHIKV isolations succeeded from two individuals infected originally in Thailand, 2019. From 12 CHIKV nsP2-RT-qPCR positive samples, five (42%) CHIKVs were successfully sequenced. In this study, CHIKVs from year 2019 clustered with CHIKV ECSA-lineage forming sub-cluster with strains from ones detected in Bangladesh 2017, and the ones from Jamaica (2014) within Asian lineage showing highest similarity to strains detected in Caribbean outbreak 2013-15.  Majority of the CHIKV infections detected in Finland originates from Asia and virus lineages reflect the global circulation of the pathogen.Peer reviewe

Segregation, precipitation, and \alpha-\alpha' phase separation in Fe-Cr alloys: a multi-scale modelling approach

Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In order to obtain a general picture of the relation of the atomic interactions and properties of Fe-Cr alloys in bulk, surface, and interface regions several complementary methods has to be used. Using Exact Muffin-Tin Orbitals method the effective chemical potential as a function of Cr content (0-15 at.% Cr) is calculated for a surface, second atomic layer and bulk. At ~10 at.% Cr in the alloy the reversal of the driving force of a Cr atom to occupy either bulk or surface sites is obtained. The Cr containing surfaces are expected when the Cr content exceeds ~10 at.%. The second atomic layer forms about 0.3 eV barrier for the migration of Cr atoms between bulk and surface atomic layer. To get information on Fe-Cr in larger scales we use semiempirical methods. Using combined Monte Carlo molecular dynamics simulations, based on semiempirical potential, the precipitation of Cr into isolated pockets in bulk Fe-Cr and the upper limit of the solubility of Cr into Fe layers in Fe/Cr layer system is studied. The theoretical predictions are tested using spectroscopic measurements. Hard X-ray photoelectron spectroscopy and Auger electron spectroscopy investigations were carried out to explore Cr segregation and precipitation in Fe/Cr double layer and Fe_0.95Cr_0.05 and Fe_0.85Cr_0.15 alloys. Initial oxidation of Fe-Cr was investigated experimentally at 10^-8 Torr pressure of the spectrometers showing intense Cr_2O_3 signal. Cr segregation and the formation of Cr rich precipitates were traced by analysing the experimental spectral intensities with respect to annealing time, Cr content, and kinetic energy of the exited electron.Comment: 16 pages, 14 figures, 52 reference

Potilasluokittelujärjestelmä NordDRG ja kustannusseuranta ikääntyneillä aivoverenkiertohäiriön sairastaneilla kävelyn ja käden tehostetun käytön kuntoutuksen aikana

Vuosina 2008–2012 toteutettiin Kelan geriatrisen kuntoutuksen kehittämishanke 65–85-vuotiaiden aivoverenkiertohäiriön (AVH:n) sairastaneiden (N = 270) kuntoutuksessa. Osana hanketta tutkittiin kontrolloimattomassa seurantatutkimusasetelmassa laitos- ja avomuotoisen kävely- sekä käsikuntoutuksen aikana tapahtuneita muutoksia toimintakykyyn. Lisäksi toteutettiin kustannusseuranta kuntoutuksen resursoimisen ja NordDRG-luokittelulogiikan arvioimiseksi AVH:n sairastaneilla. Kävelykuntoutus sisälsi kävelyharjoittelua sekä painokevennettynä että ilman painokevennystä. Käsikuntoutus sisälsi halvaantuneen käden monimuotoista harjoittelua. Kuntoutuksessa käytetyt menetelmät olivat osin moniammatillisia ja laaja-alaisesti toteutettuja. Vuoden kestävässä kuntoutusprosessissa perusjaksoa seurasi kaksi seurantajaksoa. Kävelykuntoutuksen perusjakson kesto oli 20 vrk laitos- ja 18 vrk avokuntoutuksessa, käsikuntoutuksen vastaavasti 14/13 vrk. Seurantajakso I (6 vrk) toteutettiin 6 kk ja seurantajakso II (2 vrk) 12 kk perusjakson päättymisestä. Kävelykuntoutujilla oli avofysioterapiaa perusjakson ja seurantajakso I:n välissä. Kävelyn laitoskuntoutujien motorinen ja kognitiivinen toimintakyky (FIM) parani seuranta-aikana, käden avokuntoutujilla motorinen toimintakyky. Ottaen huomioon kuntoutujien iän ja sairastumisesta kuluneen ajan saavutetulla toimintakyvyn paranemisella ja avuntarpeen vähenemisellä voi kuntoutujakohtaisesti olla merkitystä itsenäiseen päivittäisistä toimista selviytymiseen. NordDRG-luokittelu soveltui käytettäväksi kävely- ja käsikuntoutujien DRG-ryhmittelyyn. Ryhmittely luokitteli kuntoutujat DRG-ryhmiin FIM-toimintakykymittarin pisteiden suunnan mukaisesti loogisesti, ryhmittelyn olematta kuitenkaan liian herkkä FIM-toimintakykymittarin pisteiden muutoksille. Kustannushomogeenisuuden periaate toteutui hyvin, sillä kävely- ja käsikuntoutujien tutkimusjoukossa DRG-ryhmittäin tarkasteltuna jaksojen kustannusten variaatiokerroin jäi alle 60 prosentin

Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys

Accurate description of materials requires the most advanced atomic-scale techniques from both experimental and theoretical areas. In spite of the vast number of available techniques, however, the experimental study of the atomic-scale properties and phenomena even in simple solids is rather difficult. In steels the challenges become more complex due to the interplay between the structural, chemical and magnetic effects. On the other hand, advanced computational methods based on density functional theory ensure a proper platform for studying the fundamental properties of steel materials from first-principles. In 1980’s the first-principles description of the thermodynamic properties of elemental iron was still on the borderline of atomistic simulations. Today the numerous application- oriented activities at the industrial and academic sectors are paired by a rapidly increasing scientific interest. This is reflected by the number of publications on ab initio steel research, which has increased from null to about one thousand within the last two decades. Our research group has a well established position in developing and applying computational codes for steel related applications. Using our ab initio tools, we have presented an insight to the electronic and magnetic structure, and micromechanical properties of austenite and ferrite stainless steel alloys. In the present contribution, we review the most important developments within the ab initio quantum mechanics aided steel design with special emphasis on the role of magnetism on the fundamental properties of alloy steels