This year’s UGM technical symposium features lectures from MedeA users in leading chemical, automotive, and engineering industries as well as contributions from key scientists and developers of the software technology such as VASP underlying the MedeA Environment. Our Spotlight today is on Dr. Georg Kresse. Georg Kresse completed his doctoral thesis at the Institute for Theoretical Physics of the Vienna University of Technology in 1993 under the supervision of Jürgen Hafner. He then worked as a scientific assistant in Vienna and held a postdoctoral position at Staffordshire University with Mike Gillan. After his habilitation at the Vienna University of Technology in 2001, he was offered a full professorship from Oxford University as well as from the University of Vienna. He accepted the chair for Computational Quantum Mechanics in Vienna in 2007. Since 2011 Kresse is a full member of the Austrian Academy of Sciences and since 2012 of the International Academy of Quantum Molecular Sciences. He is the recipient of several awards, including the 2003 "START Grant" of the Austrian Science Fund (FWF), the "Hellmann Preis" of the Internationale Working group for Theoretical Chemistry, and the 2016 Kardinal-Innitzer-Preis. His main scientific focus lies in the fields of Theoretical Solid State Physics, Surface Sciences and Computational Materials Physics. His work on ab initio density functional theory for solids, liquid and amorphous systems and surfaces has contributed significantly to basic and applied research and has shaped the application of density functional theory worldwide. Kresse is the main author of the computer code "VASP" (Vienna ab initio simulation package) which his research group develops. VASP is the internationally most widely used program for quantum mechanical simulations of condensed matter. The publications on which this code is based received between 30.000 and 50.000 citations each and are among the 100 most cited research articles worldwide. Until mid 2019, Kresse directed the Special Research Area "Vienna Computational Materials Laboratory" funded by the Austrian Science Fund. The main goal of this large collaborative project was the precise description of electron interactions in solids and real materials. His current research focus is on the accurate prediction of mechanical, electronic and optical properties in condensed matter beyond simple mean field methods, a research area to which he has already made significant contributions. Georg Kresse is the author of about 400 research articles and has an h-index of over 100. Presentation Hybrid perovskites: from the random phase approximation to machine learned potentials Reaching predictive accuracy in first principles calculations for complex materials has always been a dream. Here we address this challenge for a very complex highly dynamic material, the hybrid perovskite MAPbI3 a promising new solar cell material. The first part of the talk addresses the issue, which density functional is the “best” for structure simulations of a particular material? A concise, first principles approach to answer this question is presented [1]. The random phase approximation (RPA)—at least for solids a very accurate many body theory—is used to evaluate and rank various density functionals for MAPbI3. The evaluation is done by first creating finite temperature ensembles for small supercells using RPA molecular dynamics, and then evaluating the variance between the RPA and various approximate density functionals for these ensembles. We find that, contrary to recent suggestions, van der Waals functionals do not improve the description of the material, whereas hybrid functionals and the strongly constrained appropriately normed (SCAN) density functional yield very good agreement with the RPA. In the second part of the talk, realistic large scale finite temperature simulations of MAPbI3 are presented. To achieve the required long simulation times and large length scales, an on-the-fly machine learning scheme that generates force fields automatically during first principles molecular dynamics simulations is used (relying on the previously determined best functional SCAN). This opens up the required time and length scales, while retaining the distinctive chemical precision of first principles methods and minimizing the need for human intervention. Using machine learned potentials, isothermal-isobaric simulations give direct insight into the underlying microscopic mechanisms of the phase transitions. Although used for MAPbI3 here, the method is widely applicable to multi-element complex systems [2]. References [1] Menno Bokdam, Jonathan Lahnsteiner, Benjamin Ramberger, Tobias Schäfer, and Georg Kresse, Phys. Rev. Lett. 119, 145501 (2017). [2] Ryosuke Jinnouchi, Jonathan Lahnsteiner, Ferenc Karsai, Georg Kresse, and Menno Bokdam, Phys. Rev. Lett. in print, selected as Editors' Suggestion Other internationally renowned speakers at the User Group Meeting include: Antoine Claisse (Westinghouse, Sweden) Arthur France-Lanord (MIT, USA) James (Jimmy) P. Stewart (Stewart Computational Chemistry, USA) Krzysztof Parlinski (University of Cracow, Poland) Marianna Yiannourakou (Materials Design) Moritz to Baben (GTT-Technologies, Germany) Richard Catlow (Royal Society, U.K.) Richard Smith (Naval Nuclear Laboratory, USA) Ryan Thomas (Honeywell, USA) Stéphane Brice Olou’ou Guifo (Volkswagen, Germany) Veronique Lachet (IFP-EN, France) Wes Everhart (Honeywell, USA)
General Agenda:
Tuesday 15 October: Hands on MedeA Training Welcome Cocktail Reception Poster Session Wednesday 16 October: Scientific Program Customer Banquet Thursday 17 October: Scientific Program Technical Discussion
Technical Presentations:
Presentations cover a broad range of research and modeling areas that will educate and inspire. It is this type of research which fuels the development of our software and enriches its scientific foundation.
Attend Hands-on Training:
Tuesday October 15 will be dedicated to Hands-on MedeA training.
A Windows laptop will be provided for each participant for the training, and all participants receive a training booklet. Materials Design scientists will be in the classroom to answer any questions on training materials and your modeling scenarios. This training session provides an exclusive opportunity to learn about theMedeA Environment software and to meet and interact with application and research scientists and software developers. Lunch, coffee breaks, and refreshments will be provided.
Present Your Research: Poster Session:
As part of this year's technical program, Materials Design will hold its first annual UGM poster session. Materials Design invites all its attending customers to present their research in a poster session during a relaxed yet invigorating cocktail social hour on Tuesday, October 15th after the training. Posters will prominently remain on display throughout the UGM. The poster session will be dedicated to recent developments in materials science using MedeA. If you are interested in presenting a poster at this year's UGM, please contact Dr. Ray Shan at rshan@materialsdesign.com. Please provide a title and a brief abstract for your proposed poster.
Network with Peers:
The Materials Design User Group Meeting represents an occasion to meet colleagues and developers, present results, learn about developments in MedeA, and see the latest developments in computational material science and engineering.
Venue:
Austria Trend Parkhotel Schönbrunn Hietzinger Hauptstrasse
10-14 1130 Wien, Austria +43 (1) 87 804-0 Hotel Number +43 (1) 87 804-603 Room Reservations
Negotiated Room Rates:
We have secured a special UGM room rate of €140/night (single occupancy) and €159/night (double occupancy) with the Austria Trend Parkhotel Schönbrunn.
Conference Registration:
Register now to secure your place at the 2019 Materials Design UGM. Registration for the User Group Meeting includes hands-on training, educational sessions, technical presentations and the opportunity for collaborative discussion with Materials Design and its network of collaborators October 15 – 17, 2019. Engage and network with MedeA users during a welcome cocktail reception, a customer banquet, a poster session, lunches, and coffee breaks, included when you register for the event. Registration is no cost for all current Materials Design customers.
If you have any questions, please contact ugm2019@materialsdesign.com.