Ψk Newsletter AB INITIO (FROM ELECTRONIC STRUCTURE) CALCULATION OF COMPLEX PROCESSES IN MATERIALS Number 84 December 2007 Editor: Z. (Dzidka) Szotek Sponsored by: UK’s CCP9 E-mail: [email protected] and ESF Psi-k Programme 1 Contents 1 Editorial 3 2 News from the ESF Programme 4 2.1 ReportsonESFWorkshops .............................. 4 2.1.1 Report on Workshop Symposium for Theoretical Chemistry – Large, Non- biologicalSystems ............................... 4 3 News from UK’s CCP9 Programme 74 3.1 ReportontheCCP9Conference . 74 3.1.1 Report on Psi-k/CCP9 Workshop on ”Solving the Bogoliubov-de Gennes and Gross-Pitaevskii equations for superconductors, superfluids and BEC” 74 4 General Workshop/Conference Announcements 88 4.1 11th International Symposium on Physics of Materials (ISPMA) 11 . 88 4.2 DPG08: Symposium on ”Ferroic materials and novel functionalities” . 89 4.3 International Workshop: Quantum Monte Carlo in the Apuan Alps IV . 90 4.4 Summer School: Quantum Monte Carlo and the CASINO program III . 91 4.5 Conference on Molecular Simulations in Biosystems and Material Science . 92 5 General Job Announcements 94 6 Abstracts 129 7 Presenting Other Initiatives 141 7.1 SaX: An Open Source Package for the Calculation of Electronic and Optical Properties........................................ 141 8 Scientific Highlight 142 8.1 Introduction . 142 8.2 Evoluntionary Algorithm USPEX . 143 8.3 Tests of the Algorithm . 147 8.4 Some Applications of the Method . 151 8.5 Conclusions . 165 2 1 Editorial In this last newsletter of this calendar year, we would like to turn readers attention to four items. First, we would like to recommend two reports, one on the ESF Workshop Symposium for Theoretical Chemistry - Large, Non-biological Systems, and the second a UK CCP9 Work- shop on ”Solving Bogoliubov-de Gennes and Gross-Pitaevskii Equations for Superconductors, Superfluids and BEC”. Both reports contain abstracts of presented papers. The next interesting item is the announcement of the ”SaX” code, introduced briefly by its developers in the section ’Presenting Other Initiatives’. The last item which we would like to recommend is the scientific highlight of the month by Artem R. Oganov (Zurich and Moscow), Yanming Ma (Zurich and Jilin), Colin W. Glass (Zurich), and Mario Valle (CSCS Switzerland) on ”Evolutionary crystal structure prediction: overview of the USPEX method and some of its applications”. Further details on the newsletter can be found by inspecting the table of contents. Regarding the ’Psi-k Portal’, it is still work in progress, and no e-mails are being distributed through the portal as yet. So, in order to receive all the Psi-k annoncements one still needs to join also the usual Psi-k mailing list. As soon as we switch fully to the Psi-k Portal, a message will be sent to the Psi-k mailing list with the information to this effect. Finally, as it is the last newsletter of the year, we would like to take the opportunity and thank all the contributors for their submissions, and the readers for their interest. May the next year be succesful for everybody! The Psi-k Network has a home page http://www.psi-k.org The above contains information on the present and future Psi-k workshops and hands-on courses (subject to funding). Please submit all material for the next newsletters to the email address below. The following email addresses, which remain in operation, are repeated for your convenience, and are the easiest way to contact us. function [email protected] messages to the coordinators, editor & newsletter [email protected] messages to the whole Ψk community Dzidka Szotek, Martin L¨uders and Walter Temmerman e-mail: [email protected] 3 2 News from the ESF Programme ”Towards Atomistic Materials Design” 2.1 Reports on ESF Workshops 2.1.1 Report on Workshop Symposium for Theoretical Chemistry – Large, Non-biological Systems University of Saarland, Saarbr¨ucken, Germany September 16th – 20th 2007 Sponsored by European Science Foundation, German Research Council, Fonds der Chemischen Industrie, Kontaktstelle f¨ur Wissens- und Technologietransfer der Universit¨at des Saarlandes, Landeshauptstadt Saarbr¨ucken, Saartoto, Ministerium f¨ur Bildung, Kultur und Wissenschaft (Saarland), Siemens, Sun Microsystems, Teubner Verlag, Vieweg Verlag, Universit¨at des Saarlandes, Wiley-VCH Organized by Michael Springborg (University of Saarland) Web page: http://www.stc2007.uni-saarland.de Symposium for Theoretical Chemistry – Large, Non-biological Systems Report The symposium for theoretical chemistry took place in Saarbr¨ucken September 16th – 20th 2007 on the campus of the University of Saarland, Germany. It was organized by Michael Springborg (Saarbr¨ucken) and his team (Michael Bauer, Anton Bayer, Yi Dong, Valeri Grigoryan, Hanno Kamp, Elisaveta Kasabova, Marco Sch¨ule, Violina Tevekeliyska, Habib Ur Rehman, and Ingelore Weidenfeld). Enormous support with the organization was provided by Uta Merkle and her team at the Kontaktstelle f¨ur Wissens- und Technologietransfer (KWT) at the University of Saarland. The informal opening of the conference took place at a reception Sunday evening in the townhall of the town of Saarbr¨ucken. In the official opening, Monday September 17th, it was emphasized that the symposium had become internationally recognized, whereas the first such symposia were essentially limited to the German-speaking countries. With the main topic of the symposium, 4 large, non-biological systems, it was possible to bridge a gap between physics and chemistry, although also contributions to smaller and/or biological systems were presented. During the following 3 1/2 days 12 invited and 24 contributed talks as well as almost 170 posters were presented. The conference was organized as a low-cost conference and it was encouraging to see that many young scientists considered that a possibility to attend and also present their work. The first session was devoted to molecular-dynamics simulations. Dominik Marx (Bochum, Germany) reported about the latest developments in ab initio, molecular dynamics simulations, including presenting an approach for studying antiferromagnetic coupled spin systems. In the next two talks, Daniel Sebastiani (Mainz, Germany) reported about the calculation of momen- tum densities of protons and Petr Slav´ıˇcek (Prague, Czech Republic) told about his studies on photochemical reactions of molecules and clusters. The second session was opened by a talk by Richard Martin (Los Alamos, USA) who told about oxides of f electron elements. Theoretical studies of those systems are non-trivial due to strong correlation effects combined with relativistic effects. Also the presentation of H´el`ene Bolvin (Strasbourg, France) was devoted to heavy elements. She described an approach for calculating g matrix elements and applied it on various actinide compounds. In his talk, Anatoly Titov (St. Petersburg, Russia) discussed relations between the properties of heavy-atom molecules as calculated with ‘normal’ electronic-structure methods and those predicted by more fundamental approaches based on the standard model. In his talk, John Perdew (New Orleans, USA) gave a clear overview of the ‘Jacob’s ladder’ of density functionals, with increasingly advanced functionals on the higher rungs. LDA and GGA functionals form the first two rungs, and together with the meta-GGA functionals of the third rung they are all completely non-empirical constructions. The latest developments, the hyper- GGA functionals on the fourth rung, on the other hand, are based on an orbital-formulation of exchange energy, whereby a cancellation of errors between exchange and correlation functionals is lost and, simultaneously, one has to introduce empirical parameters. That he used ‘old- fashioned’ viewgraphs that even were modified ‘on the fly’ added to the interest that his talk arouse. In two further talks, by Kartick Gupta (University of Burdwan, India) and Laszlo von Szentpaly (Stuttgart, Germany), methods for using descriptors to study chemical acitivities of individual molecules were discussed. Poul Jørgensen (Arhus,˚ Denmark) and Christian Ochsenfeld (T¨ubingen, Germany) presented methods that allowed for efficient theoretical treatments of very large systems. With these methods also larger fragments of a DNA molecule could be treated (with more than 1000 atoms and 10000 basis functions). Subsequently, Andreas K¨ohn (Mainz, Germany) discussed the trans- fer of excitation energies between donor and acceptor molecules. Andreas K¨ohn presented an accurate approach for the theoretical study of these processes. In the last talk on the first day of the symposium, Benoˆıt Champagne (Namur, Belgium) pre- sented methods and results for the calculation of structural, mechanical, electronic, and optical properties of regular polymers. He showed that an approach based on periodicity is much more efficient than one based on finite systems of increasing size. Monday evening was devoted to the first poster session. During some three hours halfpart of the posters was presented and intensively discussed. To the pleasure of the organizers, the larger 5 part of the attendees stayed at the symposium also during the evening. Tuesday morning was reserved for the presentation of the Hellmann award winner, Andreas Dreuw (Frankfurt/Main, Germany). After having received his award, he presented his work on photoinduced electron transfer in biochemical systems. Subsequently, Serguei Fomine (Mexico City, Mexico) presented theoretical predictions for the properties of tubular systems of