# Contribution to a book

 2017-12-0610:46 [FZJ-2017-08080] Contribution to a conference proceedings/Contribution to a book Zeller, R. KKRnano: Density Functional Theory application for a million atoms JUQUEEN Extreme Scaling Workshop 2017D. Brömmel, W. Frings, B. J. N. Wylie (Eds.), , : , 17-22 (2017) 2017-12-0211:18 [FZJ-2017-07940] Contribution to a conference proceedings/Contribution to a book Pleiter, D. The Technological Roadmap of Parallware and Its Alignment with the OpenPOWER Ecosystem High Performance Computing / Kunkel, Julian M. (Editor) , Chapter 19 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-67629-6=978-3-319-67630-2 International Conference on High Performance Computing, ISC17, Meeting locationFrankfurt, Germany, 19 Jun 2017 - 22 Jun 2017 Cham : Springer International Publishing, Lecture Notes in Computer Science, 10524, 237 - 253 (2017) [10.1007/978-3-319-67630-2_19] Accelerated, heterogeneous systems are becoming the norm in High Performance Computing (HPC). The challenge is choosing the right parallel programming framework to maximize performance, efficiency and productivity. [...] 2017-11-3009:11 [FZJ-2017-07888] Contribution to a conference proceedings/Contribution to a book et al Towards a Flexible Cell-based Framework for Parallel Scale-Bridging Simulations in Materials Science: a First Case Study Proceedings of the Fifth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, P. Iványi, B.H.V. Topping, G. Várady, (Editors), ISBN 978-1-905088-66-9The Fifth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, PARENG 2017, Meeting locationPecs, Hungary, 30 May 2017 - 31 May 2017 Stirlingshire, UK : Civil-Comp Press, Civil-Comp Proceedings, 111, 24 pp. (2017) [10.4203/ccp.111.24] The use of different simulation methods in materials science is necessary to provide accurate and efficient solutions for each specific time and length scale: e.g., an accurate description of atom properties requires a high amount of information, but the analysis of microstructures takes higher level descriptions of compounds. Nevertheless, the implementation of scale-bridging techniques requires specific modelling efforts in order to transfer information between different approaches, as well as suitable computational tools that facilitate the connection between simulations. [...] Restricted: PDF PDF (PDFA); 2017-11-2913:32 [FZJ-2017-07877] Contribution to a conference proceedings/Contribution to a book et al IXPUG: Experiences on Intel Knights Landing at the One Year Mark High Performance Computing / Kunkel, Julian M. (Editor) ; Cham : Springer International Publishing, 2017, Chapter 24 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-67629-6=978-3-319-67630-2 ; doi:10.1007/978-3-319-67630-2International Supercomputing Conference, ISC 2017, Meeting locationFrankfurt, Germany, 18 Jun 2017 - 22 Jun 2017 Cham : Springer International Publishing, Lecture Notes in Computer Science, 10524, 327 - 333 (2017) [10.1007/978-3-319-67630-2_24] One year on since the launch of the 2nd generation Knights Landing (KNL) Intel Xeon Phi platform, a significant amount of application experience has been gathered by the user community. This provided IXPUG (the Intel Xeon Phi User Group) a timely opportunity to share insights on how to best exploit this new many-core processor, and in particular, on how to achieve high performance on current and upcoming large-scale KNL-based systems.. Restricted: PDF PDF (PDFA); 2017-11-2711:43 [FZJ-2017-07782] Contribution to a book et al Exascale Scientific Applications: Programming Approaches for Scalability, Performance, and Portability: KKRnano Exascale scientific applications : scalability and performance portability / Straatsma, Tjerk P., ; Williams, Timothy J. ; Antypas, Katerina Boca Raton, Florida, USA : Chapman and Hall/CRC, Chapman & Hall/CRC computational science, 1, 431-448 (2017) Addressing certain materials science problems, e.g. inhomogeneous materials, using Density Functional Theory will require exascale compute capabilities as a sufficiently large number of atoms need to be simulated. [...] OpenAccess: PDF PDF (PDFA); 2017-11-2411:28 [FZJ-2017-07747] Contribution to a conference proceedings/Contribution to a book et al Advanced TALSPEAK for separating trivalent actinides and lanthanides Workshop Proceedings of the Fourteenth Information Exchange Meeting on Actinide and Fission Product Partitioning and TransmutationFourteenth Information Exchange Meeting on Actinide and Fission Product Partitioning and Transmutation, IEMPT14, Meeting locationSan Diego, USA, 17 Oct 2016 - 20 Oct 2016 426 pp. (2017) An Advanced TALSPEAK (trivalent actinide-lanthanide separations by phosphorus-reagentextraction from aqueous complexes) concept is being developed that uses2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (HEH[EHP]) to selectively extract trivalentlanthanide (Ln) ions in preference to trivalent actinide (An) ions. The An ions are held in theaqueous phase by complexing with N-(2-hydroxyethyl)-ethylenediamine-N,N',N'-triacetic acid(HEDTA) [...] 2017-11-1515:20 [FZJ-2017-07550] Contribution to a book Wunder, B. Boron isotope fractionation among vapor-liquids-solids-melts: Experiments and atomistic modeling Boron isotopes: The fifth element New York : Springer, Advances in Isotope Geochemistry, 6, 33-69 (2017) A quantitative understanding of the principle factors that govern their geochemical behavior is required to employ boron and its isotopes as geochemical tracers of any vapor-, liquid- or melt-mediated process in the Earth’s interior. Feedback between experiments and computational predictions are required to gain insight into the processes driving isotope partitioning. [...] External link: Fulltext 2017-11-1515:08 [FZJ-2017-07548] Contribution to a conference proceedings/Contribution to a book Kowalski, P. A New Generation of Cool White Dwarf Atmosphere Models Using Ab Initio Calculations [Print] 20th European White Dwarf Workshop : proceedings of a conference held at University of Warwick, Coventry, West Midlands, United Kingdom, 25-29 July 2016 / Tremblay, Pier-Emmanuel ; Gänsicke, Boris T. ; Marsh, Tom First edition, San Francisco : Astronomical Society of the Pacific, [2017],20th European White Dwarf Workshop, Meeting locationWarwick, UK, 25 Jul 2016 - 29 Jul 2016 San Francisco : Astronomical Society of the Pacific, Astronomical Society of the Pacific conference series, 509, xxii, 579 Seiten : Illustrationen, Diagramme (2017) Due to their high photospheric density, cool helium-rich white dwarfs (particularly DZ, DQpec and ultracool) are often poorly described by current atmosphere models. As part of our ongoing efforts to design atmosphere models suitable for all cool white dwarfs, we investigate how the ionization ratio of heavy elements and the H$_2$-He collision-induced absorption (CIA) spectrum are altered under fluid-like densities. [...] OpenAccess: PDF PDF (PDFA); External link: Fulltext 2017-11-1515:04 [FZJ-2017-07546] Contribution to a conference proceedings/Contribution to a book Dufour, P. Infrared Opacities in Dense Atmospheres of Cool White Dwarf Stars; First edition [Print] 20th European White Dwarf Workshop : proceedings of a conference held at University of Warwick, Coventry, West Midlands, United Kingdom, 25-29 July 2016 / Tremblay, Pier-Emmanuel ; Gänsicke, Boris T. ; Marsh, Tom First edition, San Francisco : Astronomical Society of the Pacific, [2017],20th European White Dwarf Workshop, Meeting locationWarwick, UK, 25 Jul 2016 - 29 Jul 2016 Dense, He-rich atmospheres of cool white dwarfs represent a challenge to the modeling. This is because these atmospheres are constituted of a dense fluid in which strong multi-atomic interactions determine their physics and chemistry. [...] External link: Fulltext 2017-11-1410:04 [FZJ-2017-07524] Contribution to a book et al Determining the porosity of mudrocks using methodological pluralism Geomechanical and Petrophysical Properties of Mudrocks