TIME 
AUDITORIUM (1.806) 
CHAMBER HALL (624) 
ROOMS 1+2+3 (575) 
ROOM 10 (169) 
ROOMS 4+5 (110) 
ROOMS 8+9 (100) 
08:30 
Welcome 
S19 Materials Design.
Chairs: Nicola Marzari 
S7 Novel Density Functionals.
Chairs: John Dobson. Robert DiStasio 
S22 Electron Phonon Coupling and Thermoelectricity.
Chairs: Georg Madsen 
S13 Magnetic Excitation and Magnetization Dynamics.
Chairs: Stefan Blügel 
S18 Electrochemical Energy Storage and Conversion: Solid/Liquid.
Chairs: Axel Gross. Marie Pierre Gaigeot. 
09:00 
Plenary
1
Giulia Galli:
Materials discovery and scientific design by computation: what does it take? 
09:15 
09:30 
09:45 
S1 Thirty Years of CarParrinello
Chairs:
Michiel Sprik. Giulia Galli.
S1 I1 Christian Carbogno:
Accurate Thermal Conductivities from First
Principles 
10:00 
S19 I1 Kristin Persson:
The Materials Project: Accelerated Materials Design in the Information Age 
S22 I1 Lilia Boeri:
Bonding, ElectronPhonon Interaction and Superconductivity in highpressure hydrides 
S13 I1 Marco Battiato:
Ultrafast spin injection in semiconductors 
10:15 
S1 C1 Marivi FernandezSerra: First Principles Liquid Water: the quest for the perfect density functional 
10:30 
S1 C2 Federica Agostini.
Coupled electronnuclear dynamics in nonadiabatic process: The exact factorization approach 
S19 I2 Giovanni Pizzi:
The ADES model and the AiiDA infrastructure for Computational Materials Science

S7 I1 Neepa Maitra:
TimeDependent Density Functional Theory For NonEquilibrium Dynamics : An Exact Condition 
S22 C1 Yannick Gillet.
Firstprinciples study of frequencydependent Resonant Raman scattering 
S13 C1 Christoph Friedrich. Acoustic magnons in the longwavelength limit: resolving the Goldstone violation in manybody perturbation theory 
S18 I1 MarieLiesse Doublet:
Interface Electrochemistry in LiMaterials: A First Step towards Multiscale Modeling 
10:45 
S1 I2 Robert DiStasio:
The Microscopic Structure, Equilibrium Density, and Local Enviroment of Liquid Water 
S22 I2 Nicola Bonini:
Thermoelectric properties from firstprinciples: electronphonon interactions and the Boltzmann transport equation

S13 C2 Jacopo Simoni. Ultrafast magnetism within Time Dependent Density Functional
Theory 
11:00 
S19
C1 Stefaan Cottenier: Bringing DFT codes back to the testbench: what did we learn? 
S7 C1 Paul Erhart: A variational polaron selfinteraction corrected totalenergy
functional for charge excitations in insulators 
S13 I2 Hardy Gross:
Ultrafast laserinduced demagnetization of ferromagnetic solids

S18
C1 Javier Carrasco:
Ion insertion into layered transition metal oxides for batteries: Insight from van der Waals density functional 
11:15 
S1
C3 Mariana Rossi. Nuclear Quantum Effects in the Dymanics of Biologically Relevant Systems from First Principles 
S19
C2 Christoph Schober.
Efficient firstprinciples based screening for high charge carrier mobility in organic crystals 
S7 C2 Ute Werner:
Local versus NonLocal Exact Exchange in Hybrid Functionals 
S22 C2 Roman Kovacik:
Spin transport and spincaloric effects in (Cr,Zn)Te halfmetallic nanostructures: Effect of spin disorder at elevated temperatures from first principles 
S18 C2 Giuseppe Fisicaro:
A Generalized Poisson and PoissonBoltzmann solver in wetenvironments electronicstructure calculations 
11:30 
S1 C4 Marco Cazzaniga:
Abinitio molecular dynamics simulation of polaron and excitonOLED degradation 
S19 I3 Richard Needs:
Structure searching and anharmonic
vibrations 
S7 I2 Florian Eich:
Noncollinear magnetism in SpinDensityFunctional Theory 
S22 I3 Claudia Draxl: Aspects of electronvibrational coupling in electronicstructure theory 
S13 C3 Leonid Sandratski. Exchange splitting of surface and bulk electronic states in
excited magnetic states of Gd: relation to femtosecondscale
pumpprobe experiments. 
S18 I2 Adam Foster:
Probing molecular processes at waterinsulator interfaces 
11:45 
S1 I3 Wanda Andreoni:
Capture of CO2 in Amine Aqueous Solutions: Insights from Ab
Initio Molecular Dynamics.

S13 C4 Ehsan Barati.
Calculation of Gilbert damping and nonadiabatic spintransfer torque in magnetic nanostructures 
12:00 
S19 I4 Georg Madsen:
Highthroughput search for efficient thermoelectrics 
LUNCH 
S22 C3 Matthieu Verstraete.
There is no such thing as a simple metal 
S13 I3 Johannes Lischner:
Firstprinciples theory of electronspin fluctuation interactions in materials 
S18 C3 Anoop Kishore Vatti.
Formation Energy of Halide ions (Cl/Br/I) in water from abinitio Molecular Dynamics 
12:15 
S1 I4 François Gygi:
Verification and Validation of FirstPrinciples Molecular Dynamics
Simulations

S22 I4 Gianni Profeta:
Prediction of ElectronPhonon driven superconductivity: some examples 
LUNCH 
12:30 
S19 C3 Thomas Archer:
Which Heusler Alloy distorts? 
S13 I4 Samir Lounis:
Dynamical magnetic excitations of itinerant nanomagnets 
12:45 
LUNCH 
S19 C4. Maximilian Amsler:
Novel lowdensity silicon allotropes for photovoltaic applications 
S22 C4 Kurt Stokbro.
Electronphonon interactions from firstprinciples in bulk and device structures 
13:00 
LUNCH 
LUNCH 
LUNCH 
13:15 
13:30 
13:45 
14:00 
14:15 
Plenary
2
Ingrid Mertig:
Transversal transport coefficients and topological properties 
14:30 
14:45 
15:00 
S1
I5 Jürg Hutter:
MP2 and RPA calculations of liquid water 
S19 C5 Federico CalleVallejo. Fast and rational design of multifaceted catalysts by means of
structuresensitive scaling relations 
S7 I3 Paola GoriGiorgi:
Functionals from the strongcoupling limit of DFT: promises and challenges 
S14 Chiral Magnetism.
Chairs: Stefan Blügel
S14 I1 Stefan Heinze:
Tailoring magnetic skyrmions at transitionmetal interfaces 
S9 DFT for Coupled MatterPhoton Systems.
Chairs: Heiko Appel
S9 I1 Heiko Appel, Michael Ruggentaler:
Quantum Electrodynamical DensityFunctional Theory: An approach to the timedependent matterphoton problem 
15:15 
S19 I5 Thomas Bligaard:
Computational catalyst search and validation

S18 C4 Philipp Pedevilla. Ab initio molecular dynamics simulations of the water feldspar interface 
15:30 
S1
I6 Heather Kulik:
Challenges and advances for accurate largescale electronic structure and dynamics 
S7 I4 Per Hyldgaard:
On the generalpurpose nature of van der Waals density functionals 
S14 C1 Takashi Koretsune.
Firstprinciples study of DM interaction in Mn1xFexGe 
S9 I2 Kay Dewhurst:
KohnSham equations for ground state and timedependent density functional theory of quantum electrodynamics 
S18 I3 Axel Gross:
Structure of electrochemical interfaces for energy storage studied from first principles 
15:45 
S19 I6 David Vanderbilt:
Theoretical search for realizations of the quantum anomalous Hall state

S14 C2 Alessandro Stroppa.
Firstprinciples approach to Mnitronyl nitroxide (M = Co, Mn) spin helices 
16:00 
S1 C5 Igor Poltavsky:
Converged Nuclear Quantum Statistics from Semiclassical Path Integral Molecular Dynamics 
S7 C3 Rickard Armiento.
The AK13 exchange functional and beyond 
S14 I2 Yuriy Mokrousov:
Berry phase effects in chiral magnets
from firstprinciples theory 
S9 C1 Mehdi Farzananehpour:
Quantum electrodynamical time dependent densityfunctional theory for manyelectron systems on a lattice 
S18 I4 Michiel Sprik:
Supercell modelling of charged oxide electrolyte interfaces

16:15 
S1 I7 Michele Ceriotti:
Generalized Langevin Equations: Finetuning Molecular Dynamics from CarParrinello, to Efficient Sampling, to Quantum Effects 
S19 C6 Boris Kozinsky. Design and screening of ionic and electronic conductors for
energy application using new approximations and automation. 
S7 I5 Karsten Jacobsen:
Bayesian Error Estimation Functionals 
S9 I3 Eberhard Engel:
ElectronPhoton Coupling in Stationary Relativistic DFT 
16:30 
S19 I7 Chris Wolverton:
Materials Genome Approach to Computational Design of
Nanostructured Thermoelectrics 
S14 C3 Maia Vergniory.
Spintexture induced by oxygen vacancies in SrTiO3 (001) surface by firstprinciples 
S18 C5 Tilde Cucinotta. The electrostatic double layer of Pt/water interfaces from first
principles molecular dynamics 
16:45 
S1 I8 Angelos Michelides:
Water at interfaces and other hydrogen bonded systems – insight from ab initio molecular dynamics 
S7 C4 Kati Finzel:
Shell structure based functionals for the kinetic energy 
S14 I3 Manuel Pereiro:
Topological excitations in a chiral kagome
magnet 
S9 C2 Johannes Flick:
KohnSham Approach to Cavity QED: Exact vs. Approximate Effective Fields 
S18 I5 Mira Todorova:
Electrochemistry from the perspective of
semiconductor defect chemistry: New tools and insights 
17:00 
S20 Machine Learning Methods in Materials Modeling (partial).
Chairs: Gabor Csanyi. Alexandre Tkatchenko
S20 I1 Luca Ghiringhelli:
Learning descriptors from (big) data: robustness and causality 
S7 C5 Peter Elliott:
Almost exact exchange at almost no computational cost 
S9 I4 Robert van Leuuwen:
KadanoffBaym equations for timedependent coupled electronboson
systems

17:15 
S1 C6 Biswajit Santra:
Predicting anomalous properties of water using ab initio
molecular dynamics 
S7 I6 Alexandre Tkatchenko:
Quantum Fluctuations and Non
Covalent Interactions in DensityFunctional Theory 
S14 C4 Manuel dos Santos Dias:
Spin dynamics of spinorbit coupled dimers on Pt(111) 
S18 I6 Enge Wang
Water Study at Surface and Interface 
17:30 
S1 I9 Minoru Otani:
Electrochemical systems simulated by Firstprinciples molecular dynamics simulations 
S20 C1 Felipe Canova.: Molecular Network for Lubricant Optimisation 
S14 I4 Laszlo Udvardi:
Finite temperature behavior of spinspirals and skyrmions 
S9 C3 Camilla Pellegrini:
Optimized Effective Potential for Quantum Electrodynamical TimeDependent DensityFunctional Theory 
17:45 
S20 C2 Thomas Hammerschmidt.
Robust crystalstructure prediction with structure maps 

S9 C4 Walter Tarantino. Extended KohnSham Systems for Quantum Electrodynamical
TimeDependent Density Functional Theory 
S18 C6 Guido von Rudorff. Structure and charge transfer at the hematite(001)water
interface from allQM DFT molecular dynamics 
18:00 
S1 C7 Bernd Meyer:
Proton transfer dynamics at the solid/liquid interface 
S20 I2 Anatole von Lilienfeld:
Machine Learning Methods for the Rapid Yet Accurate Sampling of Chemical Compound Space 

S9 I5 Ivano Tavernelli:
Nonadiabatic dynamics with relativistic effects 
S18 I7 Kevin Leung:
Modeling the Voltage Dependence of Electrochemical Reactions at SolidSolid and SolidLiquid Interfaces in Batteries 
18:15 
S1
I10 Annabella Selloni:
Electrons and holes at the TiO2 water interface 
18:30 



DINNER AND POSTER SESSION 1
Dinner will be available between 18:30 and 20:30.
Posters should be up not later than 13:00.
Authors are expected at their posters between 18:30 and 21:30. Authors presenting their posters on Monday should remove their presentations before 10:00 on Tuesday. 
18:45 

22:00 