Quantum dynamics and spectroscopy of ab initio liquid water: the interplay of nuclear and electronic quantum effects

Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable challenges of treating the quantum nature of both the electrons and nuclei. Exploiting our recently developed methods that provide acceleration by up to two orders of magnitude, we combine path integral simulations with on-the-fly evaluation of the electronic structure at the hybrid density functional theory level to capture the interplay between nuclear quantum effects and the electronic surface. Here we show that this combination provides accurate structure and dynamics, including the full infra-red and Raman spectra of liquid water. This allows us to demonstrate and explain the failings of lower-level density functionals for dynamics and vibrational spectroscopy when the nuclei are treated quantum mechanically. These insights thus provide a foundation for the reliable investigation of spectroscopy and reactivity in aqueous environments

On the Reduced Complexity Interleaving Method for OFDM PAPR Reduction

Many methods for OFDM Peak to Average Power Ratio reduction have been proposed during approximately last ten years. There are nowadays many research efforts on PAPR reduction methods with reduced computational complexity. The method presented in this paper is based on adaptive symbol selection principle, with several replicas of signal created using set of interleavers incorporated inside an IFFT block at OFDM transmitter. This paper also discusses some practical aspects of this method - influence of zero padding and pilot positions

Comment on “Does the Hydrated Electron Occupy a Cavity?” [Science 329, 65, (2010)]

Exact quantum mechanical calculations examining a recently implemented pseudopotential show that the results reported by Larsen et al. are based on a model that contains inaccuracies. We illustrate that, in contrast to the model used, the true electron-water interaction is repulsive in the region relevant to the reported extended electron distribution, consistent with the cavity model. The reported simulated properties of the hydrated electron are shown to be very sensitive to this problem

THE ROLE OF SKILLS AND COMPETENCES IN THE NATIONAL HIGHER EDUCATION AND IN THE LABOUR MARKET

Due to the rapid technological, technical and economic development in the 21st century, knowledge and learning have become decisive economic factors and the role of human resources has also come in the limelight. The competitiveness of an entire national economy, a region or even a continent is basically determined by human resources with the suitable competencies. The labour market is in need of graduates who possess not only expertise in its strict sense but also master some economic, IT and foreign language skills. The free movement of labour is only of benefit to those who are able to communicate in a foreign language at a suitable level in addition to having specialised knowledge. We set out to carry out a questionnaire-based study to prove that attitudes in higher education need to be changed. The findings clearly show that both the students and the employers agree that the effectiveness of foreign language teaching needs to be improved and that students should be equipped with broader and more modern knowledge in the fields of finance, accountancy, law, economics and marketing. At the same time, today’s higher education is characterised by too many programmes and majors rather than the development of competencies meeting the real needs of the labour market. To sum it up, we can conclude that to improve Hungary’s competitiveness, the acquisition and the offering of the competences analysed in our research is indispensable. ------------------------------------------------- A XXI. század rohamos technológiai, technikai, gazdasági fejlÅ‘désének köszönhetÅ‘en a tudás és a tanulás egyre inkább gazdasági tényezÅ‘vé válik. Egy nemzetgazdaság, egy régió vagy akár egy kontinens versenyképességét is alapvetÅ‘en meghatározza a megfelelÅ‘ kompetenciákkal rendelkezÅ‘ humán erÅ‘forrás. A munkaerÅ‘piac a szűken értelmezett szakismeret mellett gazdasági, számí¬tástechnikai és idegen nyelvi ismeretekkel rendelkezÅ‘ diplomás szakembereket keres. A munkaerÅ‘ szabad áramlása csak azok számára jelent elÅ‘nyt, akik a magas szintű szaktudás mellett megfelelÅ‘en képesek idegen nyelven kommunikálni. Kutatásunk célja volt, hogy kérdőíves felméréssel támasszuk alá azt a tényt, hogy a felsÅ‘oktatásban is szemléletváltásra van szükség. A jelenlegi eredmények egyértelműen bizonyítják, hogy a hallgatók és a munkáltatók szerint is rendkívül fontos az idegen nyelvi oktatás hatékonyságának növelése, a pénzügyi, számviteli, jogi, közgazdasági és marketingismeretek bÅ‘vítése és korszerűsítése. Ugyanakkor a mai felsÅ‘oktatásra inkább a szakburjánzás jellemzÅ‘, mintsem a munkaerÅ‘piac igényeihez igazodó kompetenciák fejlesztése. Összegzésképpen elmondható, hogy Magyarország versenyképességének növelése szempontjából a kutatásunkban vizsgált kompetenciák elsajátítása és elsajátíttatása nélkülözhetetlen tényezÅ‘.competence, competitiveness, human resources, model, education, labour market, kompetencia, versenyképesség, emberi erÅ‘forrás, modell, oktatás, munkaerÅ‘piac, Teaching/Communication/Extension/Profession,