White nights of materials science:
From physics and chemistry to data analysis, and back

Saint Petersburg, Russia, June 16-20, 2014,

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Meeting » Program

Program

Monday, June 16, 2014 (near Assembly Hall)
18:30 - 20:00 Dinner (Pushkin Hall)
20:00 - 20:10 Introduction

Session "Material science at the time of Big Data: Successes and challenges"

20:10 - 20:50 Ramamurthy Ramprasad "Materials Discovery in the Midst of the Materials Genome Initiative: The Example of Polymer Dielectrics Design"
20:50 - 21:30 Krishna Rajan "Mapping the Topology of Big Data: Discovering Pathways for Materials Discovery"

Tuesday, June 17, 2014 (near Assembly Hall)
7:45 - 8:45 Breakfast (Pushkin Hall)
8:15 - 8:45 Registration
8:45 - 9:15 Poster parade
Session "Material science at the time of Big Data: Successes and challenges" (continued)
9:15 - 9:55 Matthias Rupp "Quantum Mechanics / Machine Learning Models. Recent Successes and Challenges"
Session "Ab initio modelling of real materials and processes" (part I)
9:55 - 10:20 Christian Carbogno "High Temperature Thermal Conductivity from First Principles"
10:20 - 10:45 Amrita Bhattacharya "Role of Vacancies in Binary Clathrates"
10:45 - 11:05 Coffee break
11:05 - 11:30 Susmita Basak "First-Principles Investigation of Skutterudites"
11:30 - 11:55 Saswata Bhattacharya "Unraveling Structure-Property Relationships: Property-Based Ab Initio Cascade Genetic Algorithm Applied to (TiO2)n Clusters"
11:55 - 12:20 Oliver Hofmann "Interface Dipole Formation and Charge (De)localization at Inorganic/Organic Interfaces"
12:20 - 13:50 Lunch (Pushkin Hall)
13:50 - 14:15 Hong Li "Surface Energies and Equilibrium Crystal Shapes in GaN"
14:15 - 14:40 Sergey Levchenko "Defect-Defect and Adsorbate-Adsorbate Interactions at Realistic Conditions"
14:40 - 15:00 Break
15:00 - 22:00 Conference outing and dinner (gather at 15:00 at the entrance to the "new hotel")

Wednesday, June 18, 2014 (Theater Hall)
8:00 - 9:00 Breakfast (Pushkin Hall)
Session "Achieving greater accuracy: Advanced electronic structure methods"
9:00 - 9:25 Claudia Draxl "White Paper of Theoretical Spectroscopy: From DFT to Many-Body Perturbation Theory and Back"
9:25 - 9:50 Angel Rubio "Hybrid-Organic Photovoltaic Devices from First-Principles Simulations"
9:50 - 10:15 Heiko Appel "Photon Energy Density and Correlated Photon-Electron Wavefunctions in Quantum Electrodynamics"
10:15 - 10:40 Johannes Flick "Optimized Effective Potential Approach for Correlated Light-Matter Interactions in Cavity QEDFT"
10:40 - 11:00 Coffee break
11:00 - 11:25 Victor Ruiz Lopez "The Role of the Collective Substrate Response in the van der Waals Interactions of Organic/Inorganic Systems"
11:25 - 11:50 Caterina Cocchi "Optical Spectra from Molecules to Solids: Insights from Many-Body Perturbation Theory"
11:50 - 12:15 Santiago Rigamonti "TDDFT for Extended Systems: Evaluation of Exchange-Correlation Kernels"
12:15 - 12:40 Björn Bieniek "Ultra-thin ZnO on Metal Substrates"
12:40 - 14:10 Lunch (Pushkin Hall)
14:10 - 14:35 Franz Knuth "Pressure-Dependent Electronic Structure from First Principles"
14:35 - 15:00 Honghui Shang "Density-Functional Perturbation Theory for Lattice Dynamics with Numeric Atom-Centered Orbitals"
15:00 - 15:25 Ute Werner "Hybdrid Functionals and Exact Exchange: An All-Electron Implementation"
15:25 - 15:50 Nicola Ferri "Electronic Properties of Surfaces and Interfaces with Self-Consistent van der Waals Density Functional"
15:50 - 16:15 Igor Ying Zhang "Toward Simple Orbital-Dependent Density Functionals for Molecular Dissociation"
16:15 - 16:35 Coffee break
Session "Ab initio modelling of real materials and processes" (part II)
16:35 - 17:15 Robert Evarestov "Symmetry and Ab initio Modeling of Nanotubes Based on Binary and Ternary Transition Metal Oxides"
17:15 - 17:55 Roberto Car "Water at Extreme Conditions: From Deep Undercooling to Ultrahigh Pressure"
17:55 - 18:20 Karsten Reuter "Identification of the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging"
18:20 - 21:00 Dinner (Pushkin Hall)
22:45 - 2:00 City tour (gather at 22:45 at the entrance to the "new hotel")

Thursday, June 19, 2014 (Theater Hall)
9:00 - 11:00 Breakfast (Pushkin Hall)
11:00 - 11:25 Hanna Krauter "How to Apply for an ERC Starting Grant"
Session "Managing large amounts of data: Structure and sharing"
11:25 - 12:05 Nicola Marzari "Phase Stability of Ferroelectric Perovskites: A Case Study in Data and Workflow Management"
12:05 - 12:30 Pasquale Pavone "The exciting way towards novel materials discovery"
12:30 - 14:00 Lunch (Pushkin Hall)
14:00 - 14:35 Fawzi Mohamed and Evgeny Blokhin "Towards Database-driven Novel Materials Discovery"
14:35 - 15:15 Georgy Zegrya (Ioffe institute) "Electronic archive: New Semiconductor Materials. Characteristics and Properties"
15:15 - 19:00 Visit to the Ioffe Institute
19:00 - 21:00 Dinner (Pushkin Hall)

Friday, June 20, 2014 (near Assembly Hall)
8:00 - 9:00 Breakfast (Pushkin Hall)
Session "(Bio)molecules in motion: Statistical mechanics"
9:00 - 9:25 Adriana Supady "Sampling the Conformational Space for Accurate Property Predictions"
9:25 - 9:50 Mariana Rossi "Structure and Dynamics of Biomolecules and their Interactions: Challenges for First-Principles Methods and Nuclear Quantum Effects"
Session "Towards discovery of new materials: The quest for the optimal descriptors"
9:50 - 10:15 Jan Vybiral "Sparsity and Kernel Methods in Machine Learning"
10:15 - 10:40 Luca Ghiringhelli "Big Data of Materials Science -- Critical Role of the Descriptor"
10:40 - 10:45 Concluding remarks
10:45 Conference ends

Posters

1 Wael Chibani "Self-Consistent Dynamical Embedding in Real Space"
2 Tanja Dimitrov "Exact Hohenberg-Kohn-Functional for a Lattice Model"
3 Arvid Ihrig "RI-LVL: Efficient and Accurate Four-Center Integral Evaluation"
4 Nora Salas-Illanes "Electronic Structure of Hybrid Materials by Means of Self-Consistent GW"
5 Rene Jestädt "Real-Time Evolution of Coupled Maxwell-Schrödinger Systems
6 Sebastian Kokott "Towards Understanding Charge-Carrier Conductivity in Oxides: Intrinsic and Extrinsic Point Defects in MgO"
7 Archana Manoharan "Ab Initio Studies of X-Ray Absorption Spectra of Kesterite Materials"
8 Mateusz Marianski "Dissecting Structures and Interactions in Polypeptide Chains"
9 Aliaksei Mazheika "Theoretical Study of CO2 Methanation on Ni/MgO and Ru/Ni/MgO solid Solutions"
10 Pablo García Risueño "High-Performance Electronic Structure Calculations: Optimization of the Evaluation of the Hartree Potential"
11 Markus Schneider "Histidine-Cation Interaction and Microsolvation from First Principles"
12 Xunhua Zhao "Sub-Monolayer Water Adsorption on Alkaline Earth Metal Oxide Surfaces: A First-Principles Cascade Genetic Algorithm Study"