ALBERT

Description: Micropatterning of single crystals for technological applications is a complex, multistep process. Nature provides alternative fabrication strategies, when crystals with exquisite micro-ornamentation directly develop within preorganized frameworks. We report a bio-inspired approach to growing large micropatterned single crystals. Micropatterned templates organically modified to induce the formation of metastable amorphous calcium carbonate were imprinted with calcite nucleation sites. The template-directed deposition and crystallization of the amorphous phase resulted in the fabrication of millimeter-sized single calcite crystals with sub-10-micron patterns and controlled crystallographic orientation. We suggest that in addition to regulating the shape, micropatterned frameworks act as sites for stress and impurity release during the amorphous-to-crystalline transition. The proposed mechanisms may have direct biological relevance and broad implications in materials synthesis.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Aizenberg, Joanna -- Muller, David A -- Grazul, John L -- Hamann, D R -- New York, N.Y. -- Science. 2003 Feb 21;299(5610):1205-8.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Bell Laboratories/Lucent Technologies, Murray Hill, NJ 07974, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/12595685" target="_blank"〉PubMed〈/a〉

Description: The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Lejaeghere, Kurt -- Bihlmayer, Gustav -- Bjorkman, Torbjorn -- Blaha, Peter -- Blugel, Stefan -- Blum, Volker -- Caliste, Damien -- Castelli, Ivano E -- Clark, Stewart J -- Dal Corso, Andrea -- de Gironcoli, Stefano -- Deutsch, Thierry -- Dewhurst, John Kay -- Di Marco, Igor -- Draxl, Claudia -- Dulak, Marcin -- Eriksson, Olle -- Flores-Livas, Jose A -- Garrity, Kevin F -- Genovese, Luigi -- Giannozzi, Paolo -- Giantomassi, Matteo -- Goedecker, Stefan -- Gonze, Xavier -- Granas, Oscar -- Gross, E K U -- Gulans, Andris -- Gygi, Francois -- Hamann, D R -- Hasnip, Phil J -- Holzwarth, N A W -- Iusan, Diana -- Jochym, Dominik B -- Jollet, Francois -- Jones, Daniel -- Kresse, Georg -- Koepernik, Klaus -- Kucukbenli, Emine -- Kvashnin, Yaroslav O -- Locht, Inka L M -- Lubeck, Sven -- Marsman, Martijn -- Marzari, Nicola -- Nitzsche, Ulrike -- Nordstrom, Lars -- Ozaki, Taisuke -- Paulatto, Lorenzo -- Pickard, Chris J -- Poelmans, Ward -- Probert, Matt I J -- Refson, Keith -- Richter, Manuel -- Rignanese, Gian-Marco -- Saha, Santanu -- Scheffler, Matthias -- Schlipf, Martin -- Schwarz, Karlheinz -- Sharma, Sangeeta -- Tavazza, Francesca -- Thunstrom, Patrik -- Tkatchenko, Alexandre -- Torrent, Marc -- Vanderbilt, David -- van Setten, Michiel J -- Van Speybroeck, Veronique -- Wills, John M -- Yates, Jonathan R -- Zhang, Guo-Xu -- Cottenier, Stefaan -- New York, N.Y. -- Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium. ; Peter Grunberg Institute and Institute for Advanced Simulation, Forschungszentrum Julich and JARA (Julich Aachen Research Alliance), D-52425 Julich, Germany. ; Department of Physics, Abo Akademi, FI-20500 Turku, Finland. Centre of Excellence in Computational Nanoscience (COMP) and Department of Applied Physics, Aalto University School of Science, Post Office Box 11100, FI-00076 Aalto, Finland. ; Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria. ; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA. ; Universite Grenoble Alpes, Institut Nanosciences et Cryogenie-Modeling and Material Exploration Department (INAC-MEM), Laboratoire de Simulation Atomistique (L_Sim), F-38042 Grenoble, France. Commissariat a l'Energie Atomique et aux Energies Alternatives (CEA), INAC-MEM, L_Sim, F-38054 Grenoble, France. ; Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne, Switzerland. ; Department of Physics, University of Durham, Durham DH1 3LE, UK. ; International School for Advanced Studies (SISSA) and DEMOCRITOS, Consiglio Nazionale delle Ricerche-Istituto Officina dei Materiali (CNR-IOM), Via Bonomea 265, I-34136 Trieste, Italy. ; Max-Planck-Institut fur Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany. ; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden. ; Institut fur Physik and Integrative Research Institute for the Sciences (IRIS)-Adlershof, Humboldt-Universitat zu Berlin, Zum Grossen Windkanal 6, D-12489 Berlin, Germany. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany. ; Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark. ; Material Measurement Laboratory, National Institute of Standards and Technology, 100 Bureau Drive, Stop 8553, Gaithersburg, MD 20899, USA. ; Department of Mathematics, Computer Science, and Physics, University of Udine, Via delle Scienze 206, I-33100 Udine, Italy. ; Institute of Condensed Matter and Nanosciences-Nanoscopic Physics (NAPS), Universite Catholique de Louvain, Chemin des Etoiles 8, BE-1348 Louvain-la-Neuve, Belgium. ; Institut fur Physik, Universitat Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland. ; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden. School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138, USA. ; Department of Computer Science, University of California-Davis, Davis, CA 95616, USA. ; Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA. Mat-Sim Research, Post Office Box 742, Murray Hill, NJ 07974, USA. ; Department of Physics, University of York, Heslington, York YO10 5DD, UK. ; Department of Physics, Wake Forest University, Winston-Salem, NC 27109, USA. ; Scientific Computing Department, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Didcot OX11 0QX, UK. ; CEA, DAM, DIF, F-91297 Arpajon, France. ; Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH, UK. ; Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna, Austria. ; LeibnizInstitut fur Festkorper- und Werkstoffforschung (IFW) Dresden, Post Office Box 270 116, D-01171 Dresden, Germany. Dresden Center for Computational Materials Science (DCMS), Technische Universitat Dresden, D-01069 Dresden, Germany. ; Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne, Switzerland. International School for Advanced Studies (SISSA) and DEMOCRITOS, Consiglio Nazionale delle Ricerche-Istituto Officina dei Materiali (CNR-IOM), Via Bonomea 265, I-34136 Trieste, Italy. ; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden. Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, Netherlands. ; Institut fur Physik and Integrative Research Institute for the Sciences (IRIS)-Adlershof, Humboldt-Universitat zu Berlin, Zum Grossen Windkanal 6, D-12489 Berlin, Germany. ; LeibnizInstitut fur Festkorper- und Werkstoffforschung (IFW) Dresden, Post Office Box 270 116, D-01171 Dresden, Germany. ; Institute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Japan. ; Institut de Mineralogie, de Physique des Materiaux, et de Cosmochimie (IMPMC), Sorbonne Universites-Pierre and Marie Curie University Paris 06, Centre National de la Recherche Scientifique (CNRS) Unite Mixte de Recherche (UMR) 7590, Museum National d'Histoire Naturelle, Institut de Recherche pour le Developpement (IRD) Unite de Recherche 206, 4 Place Jussieu, F-75005 Paris, France. ; Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, UK. ; Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium. High Performance Computing Unit, Ghent University, Krijgslaan 281 S9, BE-9000 Ghent, Belgium. ; Department of Physics, Royal Holloway, University of London, Egham TW20 0EX, UK. ISIS Facility, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Didcot OX11 0QX, UK. ; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany. Department of Chemistry and Biochemistry and Materials Department, University of California-Santa Barbara, Santa Barbara, CA 93106-5050, USA. ; Institute for Solid State Physics, Vienna University of Technology, A-1040 Vienna, Austria. ; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany. Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg. ; Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA. ; Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA. ; Institute of Theoretical and Simulational Chemistry, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, People's Republic of China. ; Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium. Department of Materials Science and Engineering, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/27013736" target="_blank"〉PubMed〈/a〉

Description: Author(s): D. R. Hamann [Phys. Rev. B 95, 239906] Published Mon Jun 26, 2017

Description: Author(s): D. R. Hamann Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A reformulation of the optimization is developed, including the ability to apply it to positive-energy atomic ... [Phys. Rev. B 88, 085117] Published Mon Aug 19, 2013