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Program and Abstracts Program and Abstracts 17th International Conference on Density-Functional Theory and its Applications August 21 - 25, 2017 Tällberg, Sweden 17th International Conference on Density-Functional Theory and its Applications Program and Abstracts 17th International Conference on Density-Functional Theory and its Applications August 21 - 25, 2017 Tällberg, Sweden Sponsors The organizers gratefully acknowledge financial support from the Swedish Research Coun- cil (Vetenskapsrådet), the Royal Swedish Academy of Sciences (Kungliga Vetenskap- sakedemien) and the Psi-K network. We thank the journal /Computation/ for sponsoring two best poster awards. Program and Abstracts This book contains the camera-ready copies of the abstracts as sent by the authors. In some cases layout adjustments were made. Editor: Stephan Schönecker Printed by Universitetsservice US AB International Scientific Committee • Prof. Dr. Henry Chermette, Université de Lyon, France • Prof. Dr. Claude A. Daul, University of Fribourg, Switzerland • Prof. Dr. Jose M. Garcia de la Vega, Universidad Autónoma de Madrid, Spain • Prof. Dr. Paul Geerlings, Vrije Universiteit Brussel, Belgium • Prof. Dr. Paola Gori-Giorgi, Vrije Universiteit Amsterdam, Netherlands • Prof. Dr. Miguel A. L. Marques, Martin-Luther-University Halle-Wittenberg, Germany • Prof. Dr. Ágnes Nagy, University of Debrecen, Hungary • Prof. Dr. Dennis R. Salahub, University of Calgary, Canada • Prof. Dr. Karlheinz Schwarz, Vienna University of Technology, Austria • Prof. Dr. David J. Tozer, University of Durham, United Kingdom • Prof. Dr. Levente Vitos, KTH Stockholm, Sweden Organizing Committee • Prof. Dr. Olle Eriksson, Uppsala University, Sweden • Prof. Dr. Börje Johansson, KTH Stockholm, Sweden • Dr. Xiaoqing Li, KTH Stockholm, Sweden • Dr. Stephan Schönecker, KTH Stockholm, Sweden • Prof. Dr. Levente Vitos, KTH Stockholm, Sweden v x Contents General information1 List of presenters and abstract index3 Program 9 Posters A . 19 Posters B . 21 Presenters’ abstracts 23 List of attendees 173 vii x General information General information • The Get Together party takes place in the boathouse by lake Siljan (marked on the map). • The guided church boat excursion on lake Siljan starts near the same boathouse. Life vests can be provided. • The two lecture halls are called “Oppsittu” and “Rådstuggu” and are located on the first floor and on the ground floor, respectively, in Åkerblads gästgiveri. • The poster room is called “Storstuga” and is located on the first floor of Åkerblads gästgiveri, next to “Oppsittu”. • Posters A may be hung from Tuesday 1 pm to Wednesday 1 pm. Posters B may be hung from Wednesday 1 pm to Thursday 1 pm. • Speakers should plan to bring their presentations on a USB flash drive or similar source. For each session a laptop will be provided and we encourage you to use the provided computers. Your presentation file should then be in PDF or PPT format. You are encouraged to copy your presentation files onto the supplied laptop before your session starts. • If you prefer to use your own laptop, you need to bring any adaptors necessary to connect to the VGA projector cable provided. International visitors should bring adapters for European electrical outlets type F. 1 x 17th International Conference on Density-Functional Theory and its Applications ./map/taellberg_2.png 2 x List of presenters and abstract index List of presenters and abstract index Plenary speaker Affiliation Page Ebert, Hubert Ludwig Maximilian University of Munich, Germany 171 Engel, Eberhard Goethe University Frankfurt am Main, Germany 170 Ernzerhof, Matthias University of Montreal, Canada 123 Helgaker, Trygve University of Oslo, Norway 76 Levy, Mel Tulane University, New Orleans, USA 75 Mattsson, Ann E. Sandia National Laboratories, Albuquerque, USA 24 Röthlisberger, Ursula Swiss Federal Institute of Technology in Lausanne, 25 Switzerland Perdew, John Temple University, Philadelphia, USA 40 van Leeuwen, Robert University of Jyväskylä, Finland 122 Invited speaker Affiliation Page Amovilli, Claudio University of Pisa, Italy 136 Armiento, Rickard Linköping University, Sweden 130 Aryasetiawan, Ferdi Lund University, Sweden 34 Burke, Kieron University of California, Irvine, USA 77 Brémond, Éric CompuNet, Istituto Italiano di Tecnologia, Italy 81 Chioncel, Liviu Augsburg University, Germany 35 Cohen, Aron University of Cambridge, UK 78 De Proft, Frank Free University of Brussels, Belgium 32 Elstner, Marcus Karlsruhe Institute of Technology, Germany 28 Hermansson, Kersti Uppsala University, Sweden 33 Hu, Qing-Miao Institute of Metal Research, Shenyang, China 127 Hyldgaard, Per Chalmers University of Technology, Sweden 30 Kaupp, Martin Technical University of Berlin, Germany 83 Kokko, Kalevi University of Turku, Finland 124 Kong, Jing Middle Tennessee State University, Murfreesboro, 128 USA Köster, Andreas M. CINVESTAV, Mexico City, Mexico 84 Landa, Alexander Lawrence Livermore National Laboratory, USA 132 Maitra, Neepa Hunter College of the City University of New York, 79 USA Mohn, Peter Vienna University of Technology, Austria 134 Nakai, Hiromi Waseda University, Tokyo, Japan 37 3 x 17th International Conference on Density-Functional Theory and its Applications Peach, Michael Lancaster University, UK 80 Richter, Manuel IFW Dresden, Germany 36 Sancho-Garcia, Juan Carlos University of Alicante, Spain 82 Sandratskii, Leonid Max Planck Institute of Microstructure Physics, Halle, 137 Germany Saue, Trond Université Toulouse III-Paul Sabatier, France 38 Sun, Zhimei Beihang University, Beijing, China 125 Söderlind, Per Lawrence Livermore National Laboratory, USA 133 Teale, Andrew University of Nottingham, UK 39 Tognetti, Vincent University of Rouen, France 31 Toulouse, Julien Université Pierre-et-Marie-Curie, Paris, France 26 Ujfalussy, Balazs Wigner Research Center for Physics, Budapest, Hun- 126 gary Wills, John M. Los Alamos National Laboratory, USA 129 Witek, Henryk National Chiao Tung University, Hsinchu, Taiwan 29 Yang, Weitao Duke University, Durham, USA 27 Zhao, Jijun Dalian University of Technology, China 131 Contributed speaker Affiliation Page Alharbi, Fahhad Hamad bin Khalifa University, Qatar 139 Aschebrock, Thilo University of Bayreuth, Germany 47 Berland, Kristian University of Oslo, Norway 96 Blaha, Peter TU Vienna, Austria 48 Bokdam, Menno University of Vienna, Austria 169 Calaminici, Patrizia CINVESTAV, Mexico 90 Cort Barrada, Luis University of Jyväskylä, Finland 91 Dharma-wardana, Chandre National Research Council of Canada, Ottawa, 44 Canada Elliott, Peter Max-Planck Institute of Microstructure Physics, Ger- 93 many Fabiano, Eduardo Italian National Research Council, Lecce, Italy 45 Gattinoni, Chiara ETH Zuerich, Switzerland 168 Giesbertz, Klaas Vrije Universiteit Amsterdam, The Netherlands 86 Grabowski, Ireneusz Nicolaus Copernicus University, Poland 87 Hansen, Andreas University of Bonn, Germany 165 Huang, Li China Academy of Engineering Physics, Jiangyou, 42 China Jiao, Yang Chalmers University of Technology, Sweden 46 Lacombe, Lionel Hunter College of the City University of New York, 92 USA 4 x List of presenters and abstract index Lucian, Constantin Italian Institute of Technology, Italy 166 Ludeña, Eduardo Escuela Superior Politecnica del Litoral, Guayaquil, 138 Ecuador Matito, Eduard Donostia International Physics Center, Bilbao, Spain 89 Medvedev, Michael G. A. N. Nesmeyanov Institute of Organoelement Com- 88 pounds of Russian Academy of Sciences, Moscow, Rus- sia Niehaus, Thomas Université Lyon, France 85 O’Regan, David Trinity College Dublin, Ireland 43 Ramos-Cordoba, Eloy University of California, Berkeley, USA 95 Rubel, Oleg McMaster University, Hamilton, Canada 167 Savarese, Marika Italian Institute of Technology, Genova, Italy 164 Stener, Mauro University of Trieste, Italy 94 Östlin, Andreas Augsburg University, Germany 41 Short talk presenter Affiliation Page Al-Zoubi, Noura I. Tafila Technical University, Jordan 143 Araujo, Moyses Uppsala University, Sweden 157 Banafsheh, Mojdeh University of Geneva, Switzerland 161 Cangi, Attila Sandia National Laboratories, Albuquerque, USA 151 Dale, Stephen G. Dalhousie University, USA 160 Gierada, Maciej Cracow University of Technology, Poland 152 Huang, He China Academy of Engineering Physics, Jiangyou, 141 China Javierre, Guilhem Ecole Centrale Marseille, France 154 Kabanda, Mwombeki M. North-West University, Mmabatho, South-Africa 153 Karlsson, Daniel University of Jyväskylä, Finland 163 Lopez-Acevedo, Olga Aalto University, Finland 162 Ojamäe, Lars Linköping University, Sweden 159 Qiu, Ruizhi China Academy of Engineering Physics, Jiangyou, 149 China Ramanantoanina, Harry Laboratory for nuclear materials, Villigen, Switzer- 158 land Sa, Baisheng Fuzhou University, China 155 Streltsov, Sergey Institute of Metal Physics, Ekaterinburg, Russia 145 Thonig, Danny Uppsala University, Sweden 144 Wang, Cong Institute of Applied Physics and Computational 150 Physics, Beijing, China Yang, Yu Institute of Applied Physics and Computational 148 Mathematics, Beijing, China 5 x 17th International Conference on Density-Functional Theory and its Applications Yu, Huilong China Academy of Engineering Physics, Jiangyou, 147 China Zaleśny, Robert Wroclaw University of Science and Technology, Poland 156 Zhang, Hualei Xi’an Jiaotong University, China 140 Zhang, Ping Institute of Applied Physics and Computational 146 Mathematics, Beijing, China Zhao, Wenyue Beihang University, Beijing, China 142 Poster presenter Affiliation Page Abbasipour, Marjan Iran University of Science and Technology, Tehran 117
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