CMMS 2021

CMMS'21 SCHEDULE

	Wednesday September 22, 2021	Friday September 24, 2021	Saturday September 25, 2021
09:00 - 09:10		*09:00 - 09:10* OPENING W. Paszkowicz, B. Idzikowski	*09:00 - 10:00* Lecture 6 (Chair G. Pacchioni) A. Postnikov University of Lorraine, Metz, France Adsorption of Atoms and Molecules on Graphene-Like and Borophene Monolayers: Issues of Concern and Sources of Error
09:10 - 09:20		*09:10 - 10:40* Lecture 1 (Chair B. Idzikowski, W. Paszkowicz) A.A. Sokol University College London London, UK Interatomic Potentials and Optimisation Methods
09:20 - 09:30
09:30 - 09:40
09:40 - 09:50
09:50 - 10:00
10:00 - 10:10			*10:00 - 11:50* Lecture 7 with exercises (Chair C. Cuocci) M.I. Aroyo University of the Basque Country, Bilbao, SpainOnline Material Studies by the Bilbao Crystallographic Server - Hands-on Session
10:10 - 10:20
10:20 - 10:30
10:30 - 10:40
10:40 - 10:50		*10:40 - 12:10* Lecture 2 (Chair A.A. Sokol) M. Wuttig RWTH Aachen University, Aachen, Germany Functional Materials by Design: Developing Treasure Maps with Quantum Chemistry
10:50 - 11:00
11:00 - 11:10
11:10 - 11:20
11:20 - 11:30
11:30 - 11:40
11:40 - 11:50
11:50 - 12:00			*11:50 - 12:50* Round Table Moderator C.R.A. Catlow Computational Methods for Materials: Simulation, Prediction, Design and Properties. Their Present State and Future
12:00 - 12:10
12:10 - 12:20		*12:10 - 12:50* Lecture 3 with examples - PART 1 (Chair A.A. Sokol) M. Werwiński Institute of Molecular Physics PAS, Poznań, Poland Magnetic Materials Modeling from First Principles
12:20 - 12:30
12:30 - 12:40
12:40 - 12:50
12:50 - 13:00		*12:50 - 13:30* break	*12:50 - 13:30* break
13:00 - 13:10
13:10 - 13:20
13:20 - 13:30
13:30 - 13:40		*13:30 - 14:40* Lecture 3 with examples - PART 2 (Chair A.A. Sokol) M. Werwiński Institute of Molecular Physics PAS, Poznań, Poland Magnetic Materials Modeling from First Principles	*13:30 - 14:30* Participants contributions Application of computational methods to molecules, crystals and topological materials(Chair A. Postnikov) Oral presentation M. Sharma Oral presentation Yu. Hiznyi Oral presentation Gabriel D. Chaves-O'Flynn
13:40 - 13:50
13:50 - 14:00
14:00 - 14:10
14:10 - 14:20
14:20 - 14:30
14:30 - 14:40			*14:30 - 15:30* Lecture 8 (Chair R. Puźniak) G. Pacchioni University of Milano-Bicocca, Milano, Italy Theory of Magnetic Impurities in Oxides. Complex Problem, Pragmatic Solution
14:40 - 14:50		*14:40 - 15:50* Lecture 4 with examples (Chair P. Piszora) R. Minikayev Institute of Physics PAS, Warsaw, Poland Rietveld Method for Beginners Using the Fullprof Code: Tips and Tricks
14:50 - 15:00
15:00 - 15:10
15:10 - 15:20
15:20 - 15:30
15:30 - 15:40			*15:30 - 17:20* Lecture 9 with exercises (Chair A. Postnikov) V. Blum Duke University, Durham, USA The FHI-Aims Code and the GIMS Interface for Efficient, Precise All-Electron Simulations of Molecules and Materials
15:40 - 15:50
15:50 - 16:00		*15:50 - 17:40* Lecture 5 with exercises (Chair M. Werwiński) E. Zurek University at Buffalo, SUNY, Buffalo, USA Predicting Crystal Structures with Evolutionary Algorithms
16:00 - 16:10
16:10 - 16:20
16:20 - 16:30
16:30 - 16:40
16:40 - 16:50
16:50 - 17:00
17:00 - 17:10
17:10 - 17:20
17:20 - 17:30			CLOSING B. Idzikowski, W. Paszkowicz
17:30 - 17:40			CLOSING B. Idzikowski, W. Paszkowicz
17:40 - 17:45
17:45 - 18:00	*17:45 - 18:30* Plenary lecture E-MRS 2021 Fall Meeting C.R.A. Catlow Rutherford Appleton Laboratory, Harwell, Oxon, UK, Cardiff University Cardiff, UK, University College London London, UK Computer Modelling as a Tool in Materials Science
18:00 - 18:15
18:15 - 18:30

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