7 results on '"Pershina, Valeria"'
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2. Generating and grading 34 Optimized Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudoDojo
- Author
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Tantardini, Christian, Iliaš, Miroslav, Giantomassi, Matteo, Kvashnin, Alexander G., Pershina, Valeria, and Gonze, Xavier
- Subjects
Condensed Matter - Materials Science ,Physics - Computational Physics - Abstract
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included materials with heavy elements, beyond the stable isotopes of lead, as most actinides exhibit unique properties that make them useful in various applications. Furthermore, new heavy elements beyond actinides, collectively referred to as super-heavy elements (SHEs), have been synthesized, filling previously empty space of Mendeleev periodic table. Their chemical bonding behavior, of academic interest at present, would also benefit of state-of-the-art modeling approaches. In particular, in order to perform first-principles calculations with planewave basis sets, one needs corresponding pseudopotentials. In this work, we present a series of scalar- and fully-relativistic optimized norm-conserving Vanderbilt pseudopotentials (ONCVPs) for thirty-four actinides and super-heavy elements, for three different exchange-correlation functionals (PBE, PBEsol and LDA). The scalar-relativistic version of these ONCVPs is tested by comparing equations of states for crystals, obtained with \textsc{abinit} 9.6, with those obtained by all-electron zeroth-order regular approximation (ZORA) calculations, without spin-orbit coupling, performed with the Amsterdam Modeling Suite \textsc{band} code. $\Delta$-Gauge and $\Delta_1$-Gauge indicators are used to validate these pseudopotentials. This work is a contribution to the PseudoDojo project, in which pseudopotentials for the whole periodic table are developed and systematically tested. The pseudopotential files are available on the PseudoDojo web-interface pseudo-dojo.org in psp8 and UPF2 formats, both suitable for \textsc{abinit}, the latter being also suitable for Quantum ESPRESSO.
- Published
- 2023
- Full Text
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3. Five decades of GSI superheavy element discoveries and chemical investigation
- Author
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Düllmann, Christoph Emanuel, Block, Michael, Heßberger, Fritz P., Khuyagbaatar, Jadambaa, Kindler, Birgit, Kratz, Jens V., Lommel, Bettina, Münzenberg, Gottfried, Pershina, Valeria, Renisch, Dennis, Schädel, Matthias, and Yakushev, Alexander
- Subjects
ddc:610 ,Physical and Theoretical Chemistry - Abstract
Radiochimica acta 110(6-9), 417 - 439 (2022). doi:10.1515/ract-2022-0015, Published by De Gruyter, Berlin
- Published
- 2022
- Full Text
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4. Theoretical chemistry of superheavy elements: Support for experiment
- Author
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Pershina Valeria
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Physics ,QC1-999 - Abstract
Spectacular developments in the relativistic quantum theory and computational algorithms in the last few decades allowed for accurate calculations of properties of the superheavy elements (SHE) and their compounds. Often conducted in a close link to the experimental research, these investigations helped predict and interpret an outcome of sophisticated and expensive experiments with single atoms and to reveal the magnitude and importance of relativistic effects.
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- 2016
- Full Text
- View/download PDF
5. Chemical studies of Fl (element 114): Heaviest chemically studied element
- Author
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Lens, Lotte, Yakushev, Alexander, Duellmann, Christoph, Asai, Masato, Block, Michael, David, Helena May, Despotopulos, John D., Di Nitto, Antonio, Eberhardt, Klaus, Goetz, Michael, Goetz, Stefan, Haba, Hiromitsu, Harkness-Brennan, Laura, Hessberger, Fritz-Peter, Herzberg, Rolf-Dietmar, Hinde, David, Hoffmann, Jan, Annett, Huebner, Jaeger, Egon, Judson, Daniel, Jadambaa, Khuyagbaatar, Kindler, Birgit, Konki, Joonas, Kratz, Jens Volker, Krier, Jorg, Kurz, Nikolaus, Mustapha Laatiaoui, Lahiri, Susanta, Lommel, Bettina, Maiti, Momita, Mistry, Andrew K., Mokry, Christoph, Moody, Ken, Nagame, Yuichiro, Omtvedt, Jon, Papadakis, Philippos, Pershina, Valeria, Rudolph, Dirk, Runke, Joerg, Schaedel, Matthias, Scharrer, Paul, Sato, Tetsuya, Shaughnessy, Dawn, Schausten, Brigitta, Steiner, Jutta, Thoerle-Pospiech, Petra, Trautmann, Norbert, Tsukada, Kazuaki, Uusitalo, Juha, Ward, Andrew, Wegrzecki, Maciej, Williams, Elizabeth, Wiehl, Norbert, and Yakusheva, Vera
- Published
- 2017
6. Advances in the production and chemistry of the heaviest elements
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Türler, Andreas and Pershina, Valeria
- Subjects
540 Chemistry ,570 Life sciences ,biology - Published
- 2013
- Full Text
- View/download PDF
7. TASCAを用いたCn, Nh, Fl化学実験のためのHg, Tl, PbのSiO2及びAu表面に対するオンライン化学吸着研究
- Author
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Lotte Lens, Alexander Yakushev, Christoph Emanuel Düllmann, Masato Asai, Jochen Ballof, Michael Block, Helena May David, John Despotopulos, Antonio Di Nitto, Klaus Eberhardt, Julia Even, Michael Götz, Stefan Götz, Hiromitsu Haba, Laura Harkness-Brennan, Fritz Peter Heßberger, Rodi D. Herzberg, Jan Hoffmann, Annett Hübner, Egon Jäger, Daniel Judson, Jadambaa Khuyagbaatar, Birgit Kindler, Yukiko Komori, Joonas Konki, Jens Volker Kratz, Jörg Krier, Nikolaus Kurz, Mustapha Laatiaoui, Susanta Lahiri, Bettina Lommel, Moumita Maiti, Andrew K. Mistry, Christoph Mokry, Ken Moody, Yuichiro Nagame, Jon Petter Omtvedt, Philippos Papadakis, Valeria Pershina, Jörg Runke, Matthias Schädel, Paul Scharrer, Tetsuya Sato, Dawn Shaughnessy, Brigitta Schausten, Petra Thörle-Pospiech, Norbert Trautmann, Kazuaki Tsukada, Juha Uusitalo, Andrew Ward, Maciej Wegrzecki, Norbert Wiehl, Vera Yakusheva, Research unit Nuclear & Hadron Physics, Lens, Lotte, Yakushev, Alexander, Düllmann, Christoph Emanuel, Asai, Masato, Ballof, Jochen, Block, Michael, David, Helena May, Despotopulos, John, Di Nitto, Antonio, Eberhardt, Klau, Even, Julia, Götz, Michael, Götz, Stefan, Haba, Hiromitsu, Harkness-Brennan, Laura, Heßberger, Fritz Peter, Herzberg, Rodi D., Hoffmann, Jan, Hübner, Annett, Jäger, Egon, Judson, Daniel, Khuyagbaatar, Jadambaa, Kindler, Birgit, Komori, Yukiko, Konki, Joona, Kratz, Jens Volker, Krier, Jörg, Kurz, Nikolau, Laatiaoui, Mustapha, Lahiri, Susanta, Lommel, Bettina, Maiti, Moumita, Mistry, Andrew K., Mokry, Christoph, Moody, Ken, Nagame, Yuichiro, Omtvedt, Jon Petter, Papadakis, Philippo, Pershina, Valeria, Runke, Jörg, Schädel, Matthia, Scharrer, Paul, Sato, Tetsuya, Shaughnessy, Dawn, Schausten, Brigitta, Thörle-Pospiech, Petra, Trautmann, Norbert, Tsukada, Kazuaki, Uusitalo, Juha, Ward, Andrew, Wegrzecki, Maciej, Wiehl, Norbert, and Yakusheva, Vera
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Analytical chemistry ,chemistry.chemical_element ,Electronic structure ,010402 general chemistry ,01 natural sciences ,adsorption studie ,thermochromatography ,Homologs of superheavy element ,RELATIVISTIC PERIODIC DFT ,Metal ,GSI ,Adsorption ,CHEMISTRY ,0103 physical sciences ,isothermal chromatography ,Physical and Theoretical Chemistry ,SUPERHEAVY ELEMENTS ,010306 general physics ,Copernicium ,Chemistry ,QUARTZ SURFACE ,0104 chemical sciences ,gas phase chromatography of single atom ,HEAVIEST ELEMENTS ,Flerovium ,ELECTRONIC-STRUCTURE ,visual_art ,Yield (chemistry) ,METAL ,visual_art.visual_art_medium ,Gas chromatography ,Relativistic quantum chemistry ,physical preseparation ,SYSTEM - Abstract
Online gas-solid adsorption studies with single atom quantities of Hg, Tl, and Pb on SiO$_{2}$ and Au surfaces were carried out using short-lived radioisotopes with half-lives in the range of 4-49 s. This is a model study to measure adsorption enthalpies of superheavy elements Cn, Nh, and Fl. The short-lived isotopes were produced and separated by the gas-filled recoil separator TASCA at GSI. The products were stopped in He gas, and flushed into gas chromatography columns made of Si detectors whose surfaces were covered by SiO$_{2}$ or Au. The short-lived Tl and Pb were successfully measured by the Si detectors with the SiO$_{2}$ surface at room temperature. On the other hand, the Hg did not adsorb on the SiO$_{2}$ surface, but adsorbed on the Au surface. The results demonstrated that the adsorption properties of short-lived Hg, Tl, and Pb could be studied with this setup, and that this method is applicable to the experiment for Cn, Nh, and Fl., 半減期4$\sim$49秒の短寿命同位体を用いて、水銀(Hg), タリウム(Tl), 鉛(Pb)の単一原子レベルでのSiO$_{2}$及びAu表面への固体吸着挙動をオンライン気相実験により調べた。超重元素Cn, Nh, Flの吸着エンタルピー測定のためのモデル実験として実施した。短寿命同位体はドイツ重イオン研究所の反跳核分離装置TASCAを用いて生成・分離した。生成核はヘリウムガス中に捕集された後、SiO$_{2}$あるいはAuで表面を覆われたSi検出器で作製されたガスクロマトグラフィーカラムへと導入した。短寿命Tl及びPb同位体は室温においてSiO$_{2}$表面に吸着し、Si検出器で測定することに成功した。一方、HgはSiO$_{2}$表面には吸着せず、Au表面に吸着した。この結果より、本実験のセットアップを用いることで短寿命Hg, Tl, Pb同位体の吸着特性を調べることができると証明され、この手法がCn, Nh, Flの実験にも適用できることが確認された。
- Published
- 2018
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