Program
Monday Sept 10, 2018
09:40 Welcome
Session 1 ‘Methods beyond DFT’ chaired by J. Hutter and P. Werner
09:50-10:30 Keynote lecture, Superconductivity in topological materials: Insights from superconducting density functional theory by Ryotaro Arita (University of Tokyo and RIKEN, Japan)
10:30-10:50 Contributed talk, Transition-metal compounds from extended Hubbard functionals by Matteo Cococcioni (EPFL)
10:50-11:10 Contributed talk, Mott solar cell by Francesco Petocchi (University of Fribourg)
11:10-11:30 Coffee break
Session 2 ‘Multifunctional oxides’ chaired by C. Ederer
11:30-12:10 Keynote lecture, When electron correlation met defect chemistry… by Frank Lechermann (University of Hamburg, Germany)
12:10-12:30 Contributed talk, Distortion mode anomalies in PrNiO3 by Marisa Medarde (Paul Scherrer Institute)
12:30-14:00 Lunch
Session 3 ‘Electrochemical interfaces & catalysis’ chaired by C. Corminboeuf and A. Pasquarello
14:00-14:40 Keynote lecture, Challenges for computational electrocatalysis by Marc Koper (University of Leiden, The Netherlands)
14:40-15:20 Keynote lecture, Electrochemical interface potentials: Definition and computation by Michiel Sprik (University of Cambridge, UK)
15:20-15:40 Contributed talk, Nanocrystal catalysts for electrochemical CO2 conversion by Raffaella Buonsanti (EPFL)
15:40-16:00 Contributed talk, pH-dependent surface chemistry and catalytic reaction pathway from first-principles by Francesco Ambrosio (EPFL)
16:00-16:20 Coffee break
Session 4 ‘Halide perovskites’ chaired by U. Röthlisberger and S. Goedecker
16:20-17:00 Keynote lecture, MAPbI3: Structure, polarons and excitons by Georg Kresse (University of Vienna, Austria)
17:00-17:40 Keynote lecture, Structural prediction and computational materials design: from bulk to interfaces by Silvana Botti (University of Jena, Germany)
17:40-18:00 Contributed talk, Emergence of hidden phases of methylammonium lead-iodide (CH3NH3PbI3) upon compression by Jose A. Flores-Livas (University of Basel)
18:00-20:00 Poster Session I (sessions 1-4)
Tuesday Sept 11, 2018
Session 5 ‘Topological insulators’ chaired by O. V. Yazyev and A. A. Soluyanov
09:00-09:40 Keynote lecture, Topological quantum chemistry and new materials by B. Andrei Bernevig (Princeton University, New Jersey, USA)
09:40-10:00 Contributed talk, Prediction of a large-gap and switchable Kane-Mele quantum spin Hall insulator from first-principles simulations by Antimo Marrazzo (EPFL)
10:00-10:20 Contributed talk, High throughput screening for 2D and 3D topological materials by Xinru Li (TU Darmastadt)
10:20-10:50 Coffee break
Session 6 ‘High-throughput searches’ chaired by N. Marzari and T. Schulthess
10:50-11:30 Keynote lecture, Insight into functional materials via high-throughput ab initio calculations by Jeffrey Neaton (University of California, USA)
11:30-11:50 Contributed talk, Automatic Wannierisation of materials: implementation of the entangled SCDM-k method in Quantum ESPRESSO and full automation with AiiDA workflows by Giovanni Pizzi (EPFL)
11:50-12:10 Contributed talk, A generalized convex hull construction for materials discovery by Edgar Engel (EPFL)
12:10-12:30 Contributed talk, High-throughput prediction of new stable iridium double perovskites by Michele Visciarelli (KTH Royal Institute of Technology)
12:30-14:00 Lunch
Session 7 ‘Metal organic frameworks’ chaired by B. Smit
14:00-14:40 Keynote lecture, Functionalizing Metal-Organic Frameworks towards photocatalysis and molecular recognition by Caroline Mellot-Draznieks (Collège de France, Paris)
14:40-15:00 Contributed talk, Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy by Kurt Lejaeghere (Ghent University)
15:00-15:20 Contributed talk, Changing selectivity in the hydroformylation of olefins with Metal-Organic Frameworks by Marco Ranocchiari (Paul Scherrer Institute)
15:20-15:50 Coffee break
Session 8 ‘Two-dimensional materials’ chaired by D. Passerone and N. Marzari
15:50-16:30 Keynote lecture, Design of two-dimensional materials through introduction of defects: simulations and experiments by Arkady Krasheninnikov (Aalto University, Finland)
16:30-16:50 Contributed talk, Synthesis and characterization of topological quantum phases in atomically precise graphene nanoribbons by Oliver Gröning (Empa)
16:50-17:10 Contributed talk, Rigid vibrations and spectroscopic fingerprints of layered materials by Marco Gibertini (University of Geneva)
17:10-19:10 Poster Session II (sessions 5-10)
19:15 Departure for Dinner (Keynote Lecturers)
Wednesday Sept 12, 2018
Session 9 ‘Sampling’ chaired by A. Pasquarello
08:45-09:25 Keynote lecture, Addressing the structure and dynamics of weakly bonded, flexible systems by Mariana Rossi (Fritz Haber Institute, Germany)
09:25-10:05 Keynote lecture, Fluctuations, entropy and rare events by Michele Parrinello (Università della Svizzera italiana and ETHZ)
10:05-10:25 Contributed talk, Advanced path integral methods - Beyond the benchmarks by Venkat Kapil (EPFL)
10:25-10:55 Coffee break
Session 10 ‘Machine learning’ chaired by A. von Lilienfeld and M. Ceriotti
10:55-11:35 Keynote lecture, Molecular dynamics based exploration and learning of free energy landscapes of molecular crystals and oligopeptides by Mark E. Tuckerman (New York University, USA)
11:35-12:15 CANCELLED Keynote lecture, A new dawn of interatomic potentials by Gábor Csányi (University of Cambridge, UK) and REPLACED with Deep Latent Variable Models in Materials Science by Volker Roth (University of Basel)
12:15-12:35 CANCELLED Contributed talk, Linearized machine learning interatomic potentials for elemental metals by Atsuto Seko (Kyoto University)
12:15-12:20 Best Poster Award presented by Risto Nieminen (Aalto University)
12:20-12:30 Closure of International Conference
The contributed talks were selected among submitted abstracts from the participants, regardless of their affiliation with MARVEL.
Updated on 11 September 2018.