Nov 27 – 28, 2023 ONLINE
Europe/Lisbon timezone

Meeting Program

Time Zone: Europe/Lisbon | GMT+0/UTC+0


Day 1 (November 27)

14:00-14:10: Meeting start & welcome

14:10-14:45: (Opening talk) Polarons in 2D materials and in halide perovskites using the EPW code, Feliciano Giustino, University of Texas at Austin, USA


14:50-15:20: (Invited talk) Efficient many-body perturbation theory calculations in 2D materials: Applications to ARPES and EELS of Graphene, Andrea Feretti, CNR Nano Insituto Nanoscienze, Italy

15:25-15:40: (Contributed Talk) Impressive Electronic and Thermal Transports in CsK2Sb: A Thermoelectric Perspective, Gautam Sharma, Khalifa University, UAE

15:45-16:00: (Contributed Talk) Using QE for evaluating Nanomaterials as Neural Nanostimulators with a focus on Magnetoelectric Nanoparticles, Prachi Kumari, Technische Universität München, Germany 

16:05-16:35: (Invited talk) Pushing the frontiers of Hubbard functionals: First-principles U and V in Quantum ESPRESSO, Iurii Timrov, PSI Paul Scherrer Institut, Switzerland

16:40-17:00 Coffee Break


17:00-17:30: (Invited talk) Optical signals of qubits in defected 2D TMDs, Pedro Melo, VASP Software GmbH, Vienna, Austria

17:35-17:50: (Contributed Talk) Electronic properties and defect levels induced by n/p-type defect-complexes in Ge, Emmanuel Igumbor, University of Johannesburg, South Africa

17:55-18:10: (Contributed Talk) Electronic Structure, Optical and Thermal Properties of SrTiO3 Perovskite – A DFT+U Study, Palani Muthu K., Manonmaniam Sundaranar University, India

18:15-18:45: (Invited talk)  TBA, Renata M. Wentzcovitch, Columbia University, New York, USA

18:45 End of day one

Day 2 (November 28)

14:00-14:05: Welcome


14:05-14:35: (Invited talk) Non-covalent interactions and chemical bonding in Quantum ESPRESSO, Alberto Otero, Universidad de Oviedo, Spain

14:40-14:55: (Contributed Talk) Electron Spin Resonance studies from first-principles: the case of boron in silicon carbide, José Coutinho, University of Aveiro, Portugal

15:00-15:15: (Contributed Talk) Why yttrium hexaboride exhibits a much higher superconducting critical temperature than near-identical lanthanum hexaboride: a chemical bonding study under phonons, Robert Lavroff, University of California of Los Angeles, USA

15:20-15:50: (Invited Talk) Strongly anharmonic lattice vibrations and superconductivity, Ion Errea, CSIC University of the Basque Country, Spain 

15:55-16:15 Coffee Break 


16:15-16:45: (Invited talk) Water splitting on transition metal oxide surfaces: insights from DFT, Ralph Gebauer, ICTP Abdus Salam Int. Centre for Theoretical Physics, Italy 

16:50-17:05: (Contributed Talk) Synergistically Driven CoCr-LDH@VNiS2 as a Electrocatalyst for overall water splitting, Simmy Joseph, CHARUSAT University of Science and Technology, India

17:10-17:25: (Contributed Talk) New Wide Bandgap Semiconductor Pentagonal CPN Monolayer: Ab initio investigation, Djamel Bezzerga, University of Relizane, Algeria

17:30-18:00: (Invited talk) Strain Engineering in 2D Materials: From First Principles to Experimental Realization, Jelena Pesic, University of Belgrade, Serbia

18:05-18:15 Meeting Summary & Discussion

18:15 Farewell and end of the meeting