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Program

This is our current estimate of the program. Minor aspects of the program may still change, so check back occasionally.

Sunday, April 10
18:00 - 19:30Dinner
Session 1: Materials big data, the concepts, infrastructure and applications (Chair: Matthias Scheffler)
20:00 - 20:30Matthias SchefflerWelcome address and The NOMAD Idea
20:30 - 21:00Fawzi MohamedBuilding a code independent database
21:00 - 21:30Emre AhmetcikMachine learning of the stability of octet binaries 
 
Monday, April 11
Session 1: Materials big data, the concepts, infrastructure and applications, cont. (Chair: Matthias Rupp)
08:30 - 09:00Georg HuhsThe NOMAD Encyclopedia
09:00 - 09:30Johan M. CarlssonMaterials simulation in industry 
09:30 - 10:00Hagen-Henrik KowalskiFirst-principle study of thermoelectric magnesium silicides with high-throughput techniques
Session 2: Electron-phonon coupling (Chair: Igor Ying Zhang )
10:00 - 10:30Stefan K. EstreicherPhonons and defects in semiconductors: Beyond the phonon-scattering assumption
10:30 - 11:00Christian CarbognoElectron-phonon coupling
11:00 - 18:00Hands on sessions and group discussion
18:00- 19:30Dinner
Session 3: Semiconductor / photovoltaics and excited states (Chair: Christian Carbogno)
20:00 - 20:30Claudia DraxlOpto-electronic excitations at interfaces between low-dimensional materials
20:30 - 21:00Friedhelm BechstedtTopological surface and interface states from first principles
21:00 - 21:30Axel GroßModelling the electrochemical environment in electrocatalytic devices
 
Tuesday, April 12
Session 4: (Bio)molecules and water (Chair: Sergey Levchenko)
08:30 - 09:00Roberto CarThe role of exchange and correlations
09:00 - 09:30Carsten BaldaufComplex carbohydrates are a challenge for molecular simulations
09:30 - 10:00Mariana RossiNuclear quantum effects
10:00 - 18:00Hands on sessions and group discussion
18:00 - 19:30Dinner
Session 5: Basic concepts (Chair: Claudia Draxl)
20:00 - 20:30Xiangyue LiuNumerical convergence of advanced electronic correlation methods for accurate cohesive properties in materials science
20:30 - 21:00Björn BieniekNumerical quality control in computational materials databases
 
Wednesday, April 13
Session 5: Basic concepts, cont. (Chair: Claudia Draxl)
08:30 - 09:00Karsten ReuterExothermic surface reactions: Disentangling phononic and electronic energy dissipation
09:00 - 09:30Niklas MenzelCompressed sensing approach to select accurate atom-centered basis functions for DFT and MP2 calculations
09:30 - 10:00Matthias RuppMachine learning models for quantum mechanics
10:00 - 10:30Sebastian KokottAssessment of the accuracy of hybrid density functionals for polarons in oxides
10:30 - 18:00Hands on sessions and group discussion
18:00 - 19:30Dinner
Session 5: Basic concepts, cont. (Chair: Mariana Rossi )
20:00 - 20:30Igor Ying ZhangA test set for materials science and engineering
20:30 - 21:00Tonghao ShenCoupled cluster theory for periodic systems
21:00 - 21:30Christopher SuttonAn accurate description of excited state energies in organic semiconductors using the random phase approximation
 
Thursday, April 14
Session 7: Surfaces: nanostructures and catalysis (Chair: Karsten Reuter)
08:30 - 09:00Harald BruneMagnetic Remanence in Single Atoms
09:00 - 09:30Christian RatschA new approach to calculate the surface energy for a polar system
09:30 - 10:00Bryan GoldsmithDisintegration and redispersion of noble metal nanoparticles: an ab initio thermodynamics study 
10:00 - 10:30Karl-Heinz ErnstNon-planar aromatic hydrocarbons and metal surfaces: Is there any reasonable prediction of lateral interactions or binding sites?
10:30 - 11:00Hong LiPolarity inversion in GaN nanostructures
11:00 - 18:00Hands on sessions and group discussion
19:00 - 23:00Conference dinner
 
Friday, April 15
Session 8: Surfaces: nanostructures and catalysis, cont. (Chair: Carsten Baldauf)
09:30 - 10:00Weiqi WangRole of spin states at finite temperature in oxygen adsorption and activation on noble-metal clusters
10:00 - 10:30Sergey LevchenkoDefects at surfaces