Computational modeling plays a pivotal role in the discovery and optimization of functional materials, providing atomic-scale insights into their intrinsic properties and behavior. This symposium will highlight advanced theoretical and computational methodologies - spanning electronic structure theory, molecular dynamics, and machine learning -- to elucidate and predict the performance of materials for energy conversion, storage, and transmisión and for advanced spin-opto-electronic applications.
Discussions will focus on critical material systems for photovoltaics, optoelectronics, energy storage, catalysis, and quantum technologies—including spintronic and neuromorphic devices—with particular emphasis on their coupled electronic, ionic, vibrational, and optical degrees of freedoms.
A central theme will be methodological advances in modeling excited states, charge/energy transport, and electrochemical/catalytic processes, with the goal of enhancing the predictive power and experimental relevance of computational approaches.
This symposium seeks to accelerate the development of robust computational frameworks that enable the rational design of advanced functional materials, fostering tighter integration between theory and experimentation.
- Computational Methods: first-principles simulations, molecular dynamics, machine learning, and multi-scale modeling
- Functional and innovative Materials: optoelectronics, spintronics, batteries, catalysis, and quantum materials/processes, chiro-opto-electronics;
- Fundamental Processes: optical excitations, electronic and ionic transport, phonon-electron/spin interactions, electrochemistry, and catalytic mechanisms
Alessandro Stroppa (July 14th 1976) is a Research Director of the CNR-SPIN Institute (Italy) and deputy director of the research unit in L’Aquila (Italy). He received his PhD in Theoretical Condensed Matter Physics from University of Trieste (Italy) in 2006 and he continued his research in computational materials science at University of Vienna in the group of Prof. Georg Kresse (VASP Team). After 2009, he joined the CNR in Italy where he became permanent staff in 2012. He is contract professor at University of L’Aquila (Italy), and invited professor at Shanghai and South East University (China).
His current research areas deal with solid-state physics and materials science. Specifically, he is interested in 3D and 2D hybrid inorganic-organic perovskites, non-magnetic and magnetic 2D systems with special focus on photo-ferroic, multiferroic, magnetoelectric, twistronic, topological, magneto-optical and non-linear optical properties, skyrmions, etc. He has great experience with Density Functional Theory (DFT) methods for the study of the structural, electronic and magnetic properties using all-electrons as well as pseudopotential approaches implemented in numerical codes. He has published about 138 peer-reviewed papers (h-index=43, Total citations 6744) in theoretical condensed matter also in collaboration with experimentalists. In 2017, 5 of his papers were Highly Cited (Source: Web of Science). He is on the World’s top 2% scientists lists published by Stanford University since 2019. He received honors such as the ‘Best 2008 New Journal of Physics Collection’; Research Highlight talk at EUROMAT 2013; Best oral talks at Italian Physical Society conferences in 2005 and 2011; Certificate of appreciation for “his important contributions to the theoretical understanding of microscopic mechanisms of multiferroicity and magnetoelectricity in perovskite metal-organic frameworks” by Nature Conference (Nankai University, 2019). He is carrying out an intense outreach activity for primary schools. [Last update Sept 04th 2023]
Selected papers
1. A. Stroppa, et al.“Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal-Organic Framework”, Angew. Chem. Int. Ed. Engl., 2011, 50, 5847-5850. Times cited:192.
2. A. Stroppa, et al. “Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal-Organic Framework”, Adv. Mat., 2013, 25, 2284-2290. Times cited:215.
3. A. Stroppa, et al. “Tuning the Ferroelectric Polarization in a Multiferroic Metal-Organic Framework”, J. Am. Chem. Soc. 2013, 135, 18126-18130. Times cited:190.
4. A. Stroppa, et al. “Electric-Magneto-Optical Kerr Effect in a Hybrid Organic-Inorganic Perovskite”, J. Am. Chem. Soc. 2017, 139, 12883-12886. Times cited:23.
5. A. Stroppa, et al.”Tunable ferroelectric polarization and its interplay with spin-orbit coupling in tin iodide perovskites”, Nat. Commun., 2014, 5, 5900. Times cited:175 (Highly Cited Paper)
6. A. Stroppa, “Cross coupling between electric and magnetic orders in a multiferroic metal-organic framework”, Sci. Rep., 2014, 4, 6062. Times cited:134.
7. A. Stroppa, et al. “Magneto-Optical Kerr Switching Properties of (CrI3)2 and (CrBr3/CrI3) Bilayers”, ACS Appl. Electron. Mater. 2020, 2, 5, 1380-1373. Times cited:1.
8. A. Stroppa et al. “Activating magnetoelectric optical properties by twisting antiferromagnetic bilayers”, Phys. Rev. B, 106, 184408 (2022). Times cited: 0
Selected links (Outreach)
https://www.spin.cnr.it/outreach-and-t-t/events/item/240-spin-at-maker-faire-2023
https://outreach.cnr.it/risorsa/231/giocando-con-la-geometria
https://outreach.cnr.it/risorsa/79/dalla-geometria-alla-geo-materia-un-affascinante-percorso-didattico
Shuxia Tao is a compuational materials scientist and she studies how photons, electrons and ions interact with each other and how such interactions determine the formation, function and degradation of materials. Currently, she leads the Computational Materials Physics group at the department of Applied Physics, Eindhoven University of Technology, the Netherlands.
Tao's group focuses on multiscale modelling of energy and optoelectronic materials, studying the growth of nanomaterials and developing theory of light-matter interactions. The ultimate goal is perfecting the quality of these materials and maximizing their efficiency for converting and storing energy and information. Her recent contribution to PV materials focuses on halide perovskites, where she made important contribution in the understanding of the electronic structure, the defect chemistry/physics and the nucleation and growth of halide perovskites. Recently, she also expanded the research to the interactions of perovskites with other contact materials in devices and novel optoelectronic properties, such as optical chirality and chiral induced spin selevetivity.
G.-M. Rignanese is Professor at the Ecole Polytechnique de Louvain (EPL) and Research Director at the F.R.S.-FNRS. He received his Engineering degree from the Université catholique de Louvain in 1994 and Ph.D. in Applied Sciences from the Université catholique de Louvain in 1998.
During his Ph.D., he also worked as a Software Development Consultant for the PATP (Parallel Application Technology Project), collaboration between CRAY RESEARCH and Ecole Polytechnique Fédérale de Lausanne (EPFL) in the group of Prof. Roberto Car. He carried his postdoctoral research at the University of California at Berkeley in the group of Prof. Steven Louie. In 2003, he obtained a permanent position at the Université catholique de Louvain. In 2022, he was appointed as Adjunct Professor at the Northwestern Polytechnical University in Xi'an (China).
In 2019, he was named APS Fellow for original efforts developing free license software in the field of electronic structure calculations, and high-throughput calculations in a broad range of materials types.
Alessandro Stroppa (July 14th 1976) is a Research Director of the CNR-SPIN Institute (Italy) and deputy director of the research unit in L’Aquila (Italy). He received his PhD in Theoretical Condensed Matter Physics from University of Trieste (Italy) in 2006 and he continued his research in computational materials science at University of Vienna in the group of Prof. Georg Kresse (VASP Team). After 2009, he joined the CNR in Italy where he became permanent staff in 2012. He is contract professor at University of L’Aquila (Italy), and invited professor at Shanghai and South East University (China).
His current research areas deal with solid-state physics and materials science. Specifically, he is interested in 3D and 2D hybrid inorganic-organic perovskites, non-magnetic and magnetic 2D systems with special focus on photo-ferroic, multiferroic, magnetoelectric, twistronic, topological, magneto-optical and non-linear optical properties, skyrmions, etc. He has great experience with Density Functional Theory (DFT) methods for the study of the structural, electronic and magnetic properties using all-electrons as well as pseudopotential approaches implemented in numerical codes. He has published about 138 peer-reviewed papers (h-index=43, Total citations 6744) in theoretical condensed matter also in collaboration with experimentalists. In 2017, 5 of his papers were Highly Cited (Source: Web of Science). He is on the World’s top 2% scientists lists published by Stanford University since 2019. He received honors such as the ‘Best 2008 New Journal of Physics Collection’; Research Highlight talk at EUROMAT 2013; Best oral talks at Italian Physical Society conferences in 2005 and 2011; Certificate of appreciation for “his important contributions to the theoretical understanding of microscopic mechanisms of multiferroicity and magnetoelectricity in perovskite metal-organic frameworks” by Nature Conference (Nankai University, 2019). He is carrying out an intense outreach activity for primary schools. [Last update Sept 04th 2023]
Selected papers
1. A. Stroppa, et al.“Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal-Organic Framework”, Angew. Chem. Int. Ed. Engl., 2011, 50, 5847-5850. Times cited:192.
2. A. Stroppa, et al. “Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal-Organic Framework”, Adv. Mat., 2013, 25, 2284-2290. Times cited:215.
3. A. Stroppa, et al. “Tuning the Ferroelectric Polarization in a Multiferroic Metal-Organic Framework”, J. Am. Chem. Soc. 2013, 135, 18126-18130. Times cited:190.
4. A. Stroppa, et al. “Electric-Magneto-Optical Kerr Effect in a Hybrid Organic-Inorganic Perovskite”, J. Am. Chem. Soc. 2017, 139, 12883-12886. Times cited:23.
5. A. Stroppa, et al.”Tunable ferroelectric polarization and its interplay with spin-orbit coupling in tin iodide perovskites”, Nat. Commun., 2014, 5, 5900. Times cited:175 (Highly Cited Paper)
6. A. Stroppa, “Cross coupling between electric and magnetic orders in a multiferroic metal-organic framework”, Sci. Rep., 2014, 4, 6062. Times cited:134.
7. A. Stroppa, et al. “Magneto-Optical Kerr Switching Properties of (CrI3)2 and (CrBr3/CrI3) Bilayers”, ACS Appl. Electron. Mater. 2020, 2, 5, 1380-1373. Times cited:1.
8. A. Stroppa et al. “Activating magnetoelectric optical properties by twisting antiferromagnetic bilayers”, Phys. Rev. B, 106, 184408 (2022). Times cited: 0
Selected links (Outreach)
https://www.spin.cnr.it/outreach-and-t-t/events/item/240-spin-at-maker-faire-2023
https://outreach.cnr.it/risorsa/231/giocando-con-la-geometria
https://outreach.cnr.it/risorsa/79/dalla-geometria-alla-geo-materia-un-affascinante-percorso-didattico
Luyi Yang