Day 1 (February 6)
14:00-14:10: Meeting start & welcome
14:10-14:40: "Best practicies using VASP: Parallelisation and HPC resources", Martjin Marsman, Univ. Vienna, Austria (Opening talk)
14:50-15:15: "Predicting and understanding phase stability using lattice-dynamics modelling", Jonathan Skelton, Univ. Manchester, UK (Invited talk)
15:20-15:35: "Influence of alloying elements on phase stability in nickelbase superalloys", Martin Bäker, Institute for Materials, Technische Universität Braunschweig (CT)
15:40-15:55: "Anharmonic lattice dynamics and phonon transport in extended solids", Yedukondalu Neelam, Stony Brook University, US (CT)
16:00-16:20 Coffee Break
16:20-16:45: "Ultrafast control of complex oxide functional properties: New insights from theory and electronic structure calculations", Nicole Benedek, Cornell University, US (Invited talk)
16:50-17:05: "Lowering lattice thermal conductivity in barium chalcogenides through lattice expansion", Chand Rakesh Roshan, RGUKT Basar & NIT Warangal, India (CT)
17:10-17:25: "Lattice dynamics in ferrimagnetic layered van der Waals material Mn3Si2Te6", Jelena Pešić, Institute of Physics Belgrade, University of Belgrade, Serbia (CT)
17:30-17:45: "Application of MXenes in heterogeneous catalysis: A computational perspective", José R. Gomes, CICECO & University of Aveiro, Portugal (CT)
17:50-18:15: "Modelling the evolution of oxide nanoparticles in the presence adsorbed molecules", Marco Molinari, University of Huddersfield, UK (Invited talk)
18:30 End of day one
Day 2 (February 7)
14:00-14:05: Welcome
14:05-14:30: "Light and elevated temperature degradation of silicon solar cells: how is HPC cracking it?", José Coutinho, University of Aveiro, Portugal (Invited talk)
14:35-14:50: "Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction", Mihir Ranjan Sahoo, TU Kaiserslautern, Germany (CT)
14:55-15:10: "Theoretical investigation of adatom doping of transition metal in hGY for electrocatalytic oxygen evolution reaction", Simmy Joseph, CHARUSAT University, India (CT)
15:15-15:30: "Multiscale modelling of piezoelectric composite materials for microfluidic pumps in implantable medical device", Lakbira El Atouani, University of Limerick, Ireland (CT)
15:35-15:50 Coffee Break
15:50-16:10 Posters presentations
- "Designing and investigation of alkali decorated graphene and boron nitride nanostructures for hydrogen storage: A first principles study", Dibya Prakash Rai, Pachhunga University College, India
- "Mechanical and thermodynamic properties of the some B2 rare-earth intermetallic compounds: Ab initio study and data mining approach", Abdessamd Sekkal, Ecole Nationale Supérieure des technologies Avancées d'Alger, Algeria
16:10-16:35: "Identification and assessment of electrides", Lee Burton, Tel Aviv University, Israel (Invited talk)
16:40-16:55: "The Joint Automated Repository for Various Integrated Simulations (JARVIS) for novel materials discovery and design", Daniel Wines, NIST, US (CT)
17:00-17:15: "Non-Abelian braiding of phonons from first principles", Bo Peng, University of Cambridge, UK (CT)
17:20-17:45: "Properties of materials under high-pressure", Xavier Rocquefeite, University of Rennes 1, France (Invited talk)
18:00 Farewell and end of the meeting
