{"id":64,"date":"2023-12-21T18:51:32","date_gmt":"2023-12-21T18:51:32","guid":{"rendered":"https:\/\/yzaz.net\/irsec16\/?page_id=64"},"modified":"2023-12-21T18:51:32","modified_gmt":"2023-12-21T18:51:32","slug":"workshop1","status":"publish","type":"page","link":"https:\/\/yzaz.net\/irsec16\/workshop1\/","title":{"rendered":"W1 – Materials Modeling and Simulation Training Workshop"},"content":{"rendered":"
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Materials Modeling and Simulation Training Workshop<\/h2>\n

Many essential materials properties can nowadays be generated and screened by their computed properties even before their synthesis, this allowed to explore candidates which are critical to many technologies such as photovoltaics, storage, sensors, biomaterials, electronics. Computational method Ab initio computation, which allows parameter free calculations real materials at the atomic level and focuses on the understanding and the design of new materials with superior properties and functionalities, has proven its merit. The progress over the last 20 years is largely due to the success of density-functional theory (DFT). Thus these calculations can be applied to all condensed matter systems, ranging from metals, semiconductors and insulators to complicated nanostructures.<\/span><\/h2>\n<\/header>\n
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\"image-Wokshop-materials\"<\/p>\n

Illustration of the multi-physics hierarchy with length and time scales for each modeling strategy including some potential technology devices for simulation and modeling<\/b><\/p>\n<\/div>\n

Researchers in the Laboratory of Magnetism and High Energy Physics of University Mohamed V, Rabat, have a long-standing interest in computational physics simulations. They develop and explore how virtual models behave according to laws of nature instead of conducting experiments.<\/p>\n

The objective is to predict, explain, and even control properties across the full range of<\/p>\n

material structures.\u00a0The simulation programs are used to understand the behaviors of electrons, atoms, molecules and materials in order to support the development of materials and devices.<\/p>\n

The workshop\u00a0Materials Modeling and Simulation\u00a0will be conducted by Prof. Dr. Abdelilah Benyoussef and provides a forum for Researchers, Master and PhD students to design new materials and\/or optimize emerging materials with consideration for their environmental impact and application for solar energy conversion and energy storage.<\/p>\n

Master and PhD students will gain skill and backgrounds, which can directly guide for the right choice of materials and design of various products and structures and help meeting our future global energy needs in an environmentally responsible way which is one of the greatest challenges of the twenty first century.<\/p>\n

The tutorial will cover the fundamentals and the practical use of state-of-the-art codes for the calculation of the electronic structure of bulk solids, surfaces to foster an open dialog between experimentalists and theoreticians to identify the most promising research directions related to energy, storage and environments.<\/p>\n

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Who Should Attend the workshop?<\/h2>\n<\/header>\n
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This workshop would be appropriate for any attendees in the areas of engineering, physical sciences, mathematics, materials development and manufacturing, or testing who are interested in understanding how to optimize materials and performance for solar energy conversion and storage. A list of attendees will be published prior to the workshop. Full details of the venue and an agenda will be made available to the selected participants.<\/p>\n

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Team<\/h2>\n<\/header>\n
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The workshop will be conducted by Prof. Dr. Abdelillah Benyoussef<\/p>\n\n\n\n\n\n\n\n\n\n\n\n
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\"Prof.<\/p>\n

Prof. Abdelillah Benyoussef<\/b>
\nPhysics dep., Faculty of Science, Med V University, Rabat, Morocco<\/p>\n<\/div>\n<\/td>\n

\u00a0Abdelilah Benyoussef received his \u201cDoctorat d\u2019\u00e9tat\u201d degree from the Paris-Sud University in 1983. He is a permanent member of the Moroccan Hassan II Academy of Science and Technology, since 2006. He is associate professor in the materials and nanomaterials center of the Moroccan Foundation for Advanced Science, Innovation and Research. He is National coordinator of the Competences Pole of Condensed Matter and Systems Modeling. He is also an editor in chief of the Moroccan Journal of Condensed Matter. He is President of the Moroccan Society of Statistical Physics and Condensed Matter. He has been visiting professor in many research centers, laboratories and Universities in Belgium, Canada, Egypt, France, Germany, Japan, Spain, Tunisia, and United states. The main interest topics of Abdelilah Benyoussef are Ab initio calculation and Monte carlo method in modeling and simulation of new materials for renewable energy; Magnetism and phase transition in condensed matter; complex systems and critical self organization in statistical physics.<\/td>\n<\/tr>\n
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\"Dr.<\/p>\n

Dr. Teodor Todorov<\/b>
\nIBM T. J. Watson Research Center, Yorktown Heights, USA<\/p>\n<\/div>\n<\/td>\n

Teodor Todorov completed his PhD in Materials Science at the Jaume-I University (Spain). He has always been attracted to low-cost and scalable solar energy technologies and explored different non-vacuum routes for PV films at Hahn-Meitner Institut (now Helmhotz-Zentrum, Berlin), IRDEP (l\u2019Institut de Recherche et D\u00e9veloppement sur l\u2019\u00c9nergie Photovolta\u00efque, Paris) and IEC (Institute of Energy Conversion, Delaware). In 2008 he joined IBM T. J. Watson Research Center where his World-record results with CZTSSe photovoltaic technology motivated the launch of many research projects at the company and around the globe. He invented numerous thin film device structures, methods and processing equipment that lead to more record results including CZTSSe, solution-processed CIGS and monolithic tandem perovskite solar cells. He is currently expanding the area of his research towards other thin-film materials for photovoltaic and energy storage applications.<\/td>\n<\/tr>\n
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\"Prof.<\/p>\n

Prof. Ahmed Ennaoui<\/b>
\nResearch Director
\nQEERI, Qatar Foundation, Qatar.<\/p>\n<\/div>\n<\/td>\n

Ahmed Ennaoui was born and grew up in South Morocco. MSc in solid state electronic, University of Bourgogne\/France. Graduated Magna Cum Laude with doctoral dissertation exploring TiO2 single crystal electrode for water splitting from University of Bourgogne\/France. Moved to Germany\/Berlin in 1983, habilitation degree, Summa Cum laude, exploring \u201cIron disulfide for solar energy conversion\u201d work performed at Hahn-Meitner-Institute, Berlin, Germany, (Advised Adviser Prof. Tributsch, thesis published as invited chapter in Solar Energy Materials and Solar Cells, 1993, Vol. 29 pages 289-370). Hired as senior scientist at Hahn-Meitner-Institute Berlin, conducting research on transition metal chalcogenides and Van der Waals Materials. Appointed head of research group in \u201cHelmholtz-Zentrum-Berlin, HZB (former Meitner-Institute Berlin). Project and group leader for 25 years at HZB, managing in his group several EU and BMBF projects: Joule II, CIS-Line, NEBULES, ATHLOC, CHEETAH \/ NanoPV, NeuMaS as well as industry Feasibility studies: Siemens\/Shell Solar\/Avancis, Bosch Solar, ATOTECH, and Solibro. Serves as Radiation protection commissioner \u201cStrahlenschutzbeauftragten\u201d for the Institute Heterogeneous Material Systems. Serves as research director for QF\/QEERI, and full professor at HBKU (teaching, managing research team, recruiting top scientists). Conducting Acceleration of transfer results and know-how from lab to fab. Author and coauthor of more than 200 publications (h-index 36), 3 special issues, 3 patents and 100 oral presentations\/keynotes at international conferences. Jointly organizing conferences and workshops. President of the scientific council of IRESEN. Permanent Editorial board for Solar Energy materials and Solar cells. Served as full professor in the Moroccan University and visiting professor at Osaka University. Taught undergraduate, graduate courses and MS\/PhD seminars (subject covered: Quantum, Statistical Physics, Solid State Electronics, Photovoltaics). In-depth knowledge of a variety of Thin Film solar cells, working on Inkjet formulation and inkjet printing of CIGS, CZTS devices.<\/td>\n<\/tr>\n
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\"Prof.<\/p>\n

Prof. Said Ahzi<\/b>
\nQEERI, Qatar Foundation, Doha, Qatar.<\/p>\n<\/div>\n<\/td>\n

Dr. Said Ahzi joined QEERI on August 2014. He comes from the University of Strasbourg where he held a position as distinguished full Professor (Exceptional Class-1). Dr. Said Ahzi received his PhD (1987) and Habilitation (1995) degrees in Physics and Mechanics and of Materials, both from the University of Metz, France. In January 2000, he joined the University of Strasbourg \u2013 France, Faculty of Physics and Engineering. He holds an Adjunct Professor position with the School of Materials Science and Engineering at Georgia Institute of Technology, Atlanta \u2013 USA. He also was an associate research member with TEMA laboratory at the University of Aveiro, Portugal. From 1995 to 2000, he held the position of Professor (Assistant Professor then Associate Professor) at the Department of Mechanical Engineering at Clemson University, SC, USA. He spent four years (1991-1995) as Research Scientists\/Lecturer at the Department of Applied Mechanics and Engineering Sciences at the University of California at San Diego, USA. From 1987 to 1991, he held a position as Postdoctoral Research Associate at the Department of Mechanical Engineering at Massachusetts Institute of Technology, MA-USA.<\/td>\n<\/tr>\n
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\"Prof.<\/p>\n

Prof. El Kebir Hlil<\/b>
\nUniversity of Joseph Fourier at Grenoble, France<\/p>\n<\/div>\n<\/td>\n

El Kebir HLIL<\/em>\u00a0is a Professor of Physics of Materials in Grenoble Alpes University, France. From Teaching experience point of view, He is a lecturer of Physics of material including characterizations, synthesis, physical properties and namely materials for energy. He has worked in several research fields and namely on materials for storage and conversion of energy such as Metal hydrides, Thermoelectric materials, Magnetocaloric materials and Semi-conductor materials. He has participated in several International Schools as lecturer of electronic structure calculations, characterization of powders and nanomaterials as well as materials for energy. He supervised over 50 PhD students. He contributed to over 500 conferences and He published about 520 papers in international learned journals (see ResearchGate website).<\/td>\n<\/tr>\n
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Prof. Hamid Ez-Zahraouy\u00a0<\/b>LMPHE, FS, Med V University, Rabat, Morocco<\/p>\n<\/div>\n<\/td>\n

Hamid Ez-Zahraouy is a Professor of Physics in the Mohammed V University, Rabat, Morocco. He is the Director of the Surface Interface and Interdisciplinary Physics group in the Laboratory of Magnetism and High Energy Physics, Faculty of Sciences, Rabat. His Field of research cover; Theoretical Physics of Surface and Interface, Magnetic Films, Complex Systems, Interdisciplinary Physics (traffic flow theory, population in interactions; Microfluidic\u2026), Dilute magnetic semi-conductor, Quantum cryptography. He coordinates several national and international research projects. He has participated in several International conferences as lecturer. He supervised over 20 PhD students. He published about 167 papers in international learned journals. Regular Associate Member to the International Center For Theoretical Physics (ICTP), Trieste, Italy during the period 1996 to 2011; Expert evaluator with the CNRST during the period 2011-2014; Expert evaluator with more than 20 scientific journals; Editor with Moroccan Journal of Condensed Matter; Advisory Board Editor with the International journal \u201cOpen Surface Science Journal.\u00a0\u00a0<\/strong><\/td>\n<\/tr>\n
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\"Dr.<\/p>\n

Dr. El Mehdi Salmani<\/b>
\nLMPHE, Physics dep., FS, Med V Univ, Rabat, Morocco<\/p>\n<\/div>\n<\/td>\n

El Mehdi Salmani received his \u201cPh.D. in Nanotechnology science and Spintronics devices\u201d degree from the University of Mohammed V RABAT, 2013 . He is Visiting professor in University of Rabat, Morocco. The main interest topics of El Mehdi Salmani are Ab initio calculation and Monte carlo method in modeling and simulation of new materials for Nanotechnology science , Magnetocaloric Effect , Photovoltaic and Spintronics devices . He contributed to over 15 conferences and He published about 3 chapters book and 30 papers in international learned journals.<\/td>\n<\/tr>\n
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\"Dr.<\/p>\n

Dr. Omar Mounkachi<\/b>
\nMAScIR Foundation, Materials and Nanomaterials Center, Rabat, Morocco<\/p>\n<\/div>\n<\/td>\n

Dr. Omar Mounkachi: is a researcher and project leader in the Moroccan Foundation for Advanced Science, Innovation and Research (MAScIR). He has obtained his PhD at\u00a0 University Mohammed V\u00a0 in collaboration with NEEL Institute (CNRS, Grenoble) in 2009. Dr. Mounkachi has more than 7 years experience in performing and\u00a0 managing research within several international academic collaboration\u00a0 (France (CEA Grenoble (2008\/2009), laue langevin institute (2010\/2012)) , university of Strasbourg (2015\/2016) , and the jean lamour institute (2014\/2016), Poland (Polish Academy of Sciences ( 2009)), Belgium (University of Li\u00e8ge (2015\/2016),\u00a0 USA (university of central florida, wake forest university (2009\/2016))\u00a0 and industrials cooperation (MANAGEM,OCP,PEPS,ECOMAG, SOLVAY, McPhy ) .\u00a0 He has published 74 publications in highly recognised scientific journals in several fields of condensed matter, spintronics, energy, and magnetic nanomaterials, h index = 8 (scopus) and 6 patents. He is co organizer of several national and international conferences. Dr Mounkachi has been invited to give seminars in many congresses and to act as a reviewer for many scientific manuscripts from prestigious journals<\/td>\n<\/tr>\n
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\"Dr.<\/p>\n

Dr. Halima Zaari<\/b>
\nLMPHE, Physics dep., FS, Med V Univ., Rabat, Morocco<\/p>\n<\/div>\n<\/td>\n

Halima ZAARI is a doctor of Physics in condensed matter at Mohamed V University, Rabat, Morocco. She has worked in several research fields and namely on materials for conversion of energy, Thermoelectric materials, Magneto caloric materials and Semi-conductor materials. She has participated in several International Schools in electronic structure calculations. She participates to the supervision of over 5 PhD students. She contributed to over 6 conferences and she published about 18 papers in international learned journals.<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<\/div>\n<\/div>\n<\/div>\n
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Content<\/h2>\n<\/header>\n
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Introduction to Materials Modeling and Simulation Workshop<\/strong><\/p>\n

Bridging the gap between theory and practice: fast-track development of future photovoltaic materials and devices
\nBy Dr. Teodor Todorov, IBM\/NY, USA<\/strong><\/em><\/p>\n

Materials for Emerging Energy Technologies
\nProf. Ahmed Ennaoui QEERI\/HBKU, Doha, Qatar<\/strong><\/em><\/p>\n

Continuum modeling and FEM simulations
\nProfessor Said Ahzi QEERI\/HBKU, Doha, Qatar<\/strong><\/em><\/p>\n

Computer time with tutors on hand:<\/strong><\/p>\n

Density Functional Theory Studies of\u00a0 Electronic and Optical Properties of Photovoltaic materials.<\/p>\n

Introduction:<\/h3>\n

The main aim of this practical session is to calculate some materials properties including lattices constants, band structure, and density of state, optical properties \u2026..<\/p>\n

These properties depend on the total electronic wave function which may be calculated using Schrodinger equation or depend on the total electronic density which may be calculated using the Density Functional Theory (DFT).<\/p>\n

Many codes have been used to calculate the electronic density. For example the Wien2k code is based on the Kohn-Sham formalism of the density functional theory using Full- Potential Linearized\u00a0 Augmented Plane Wave method (FP-LAPW).KKR-CPA,VASP \u2026<\/p>\n

The structure of the Wien2k \u2013 code:<\/h3>\n

The Self consistency cycle of the Wien code consist of five independent programs:<\/p>\n