Universidad del País Vasco / Euskal Herriko Unibertsitatea



Sunday, September 6, 2015.

17:00 Registration from 17:00 to 21:00 h. at Kursaal Congress Centre


Monday, September 7, 2015


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?
09:45 S1 Thirty Years of Car-Parrinello
Chairs: Michiel Sprik. Giulia Galli.

S1 I1 Christian Carbogno:
Accurate Thermal Conductivities from First
10:00 S19 I1 Kristin Persson:
The Materials Project: Accelerated Materials Design in the Information Age
S22 I1 Lilia Boeri:
Bonding, Electron-Phonon Interaction and Superconductivity in high-pressure hydrides
S13 I1 Marco Battiato:
Ultrafast spin injection in semiconductors
10:15 S1 C1 Marivi Fernandez-Serra: First Principles Liquid Water: the quest for the perfect density functional
10:30 S1 C2 Federica Agostini.
Coupled electron-nuclear dynamics in non-adiabatic process: The exact factorization approach
S19 I2 Giovanni Pizzi:
The ADES model and the AiiDA infrastructure for Computational Materials Science
S7 I1 Neepa Maitra:
Time-Dependent Density Functional Theory For Non-Equilibrium Dynamics : An Exact Condition
S22 C1 Yannick Gillet. First-principles study of frequency-dependent Resonant Raman scattering S13 C1 Christoph Friedrich. Acoustic magnons in the long-wavelength limit: resolving the Goldstone violation in many-body perturbation theory S18 I1 Marie-Liesse Doublet:
Interface Electrochemistry in Li-Materials: 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 first-principles: electron-phonon interactions and the Boltzmann transport equation
S13 C2 Jacopo Simoni. Ultrafast magnetism within Time Dependent Density Functional
11:00 S19 C1 Stefaan Cottenier: Bringing DFT codes back to the testbench: what did we learn? S7 C1 Paul Erhart:
A variational polaron self-interaction corrected total-energy
functional for charge excitations in insulators
S13 I2 Hardy Gross:
Ultrafast laser-induced 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 first-principles based screening for high charge carrier mobility in organic crystals
S7 C2 Ute Werner:
Local versus Non-Local Exact Exchange in Hybrid Functionals
S22 C2 Roman Kovacik:
Spin transport and spin-caloric effects in (Cr,Zn)Te half-metallic nanostructures: Effect of spin disorder at elevated temperatures from first principles
S18 C2 Giuseppe Fisicaro:
A Generalized Poisson and Poisson-Boltzmann solver in wet-environments electronic-structure calculations
11:30 S1 C4 Marco Cazzaniga:
Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation
S19 I3 Richard Needs:
Structure searching and anharmonic
S7 I2 Florian Eich:
Noncollinear magnetism in Spin-Density-Functional Theory
S22 I3 Claudia Draxl: Aspects of electron-vibrational coupling in electronic-structure theory S13 C3 Leonid Sandratski. Exchange splitting of surface and bulk electronic states in
excited magnetic states of Gd: relation to femtosecond-scale
pump-probe experiments.
S18 I2 Adam Foster:
Probing molecular processes at water-insulator 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 spin-transfer torque in magnetic nanostructures
12:00 S19 I4 Georg Madsen:
High-throughput search for efficient thermoelectrics
LUNCH S22 C3 Matthieu Verstraete.
There is no such thing as a simple metal
S13 I3 Johannes Lischner:
First-principles theory of electron-spin fluctuation interactions in materials
S18 C3 Anoop Kishore Vatti.
Formation Energy of Halide ions (Cl/Br/I) in water from ab-initio Molecular Dynamics
12:15 S1 I4 François Gygi:
Verification and Validation of First-Principles Molecular Dynamics

S22 I4 Gianni Profeta:
Prediction of Electron-Phonon driven superconductivity: some examples
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 low-density silicon allotropes for photovoltaic applications
S22 C4 Kurt Stokbro.
Electron-phonon interactions from first-principles in bulk- and device structures
14:15 Plenary 2
Ingrid Mertig:
Transversal transport coefficients and topological properties
15:00 S1 I5 Jürg Hutter:
MP2 and RPA calculations of liquid water
S19 C5 Federico Calle-Vallejo. Fast and rational design of multifaceted catalysts by means of
structure-sensitive scaling relations
S7 I3 Paola Gori-Giorgi:
Functionals from the strong-coupling limit of DFT: promises and challenges
S14 Chiral Magnetism.
Chairs: Stefan Blügel

S14 I1 Stefan Heinze:
Tailoring magnetic skyrmions at transition-metal interfaces
S9 DFT for Coupled Matter-Photon Systems.
Chairs: Heiko Appel

S9 I1 Heiko Appel, Michael Ruggentaler:
Quantum Electrodynamical Density-Functional Theory: An approach to the time-dependent matter-photon 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 large-scale electronic structure and dynamics
S7 I4 Per Hyldgaard:
On the general-purpose nature of van der Waals density functionals
S14 C1 Takashi Koretsune.
First-principles study of DM interaction in Mn1-xFexGe
S9 I2 Kay Dewhurst:
Kohn-Sham equations for ground state and time-dependent 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.
First-principles approach to M-nitronyl 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 first-principles theory
S9 C1 Mehdi Farzananehpour:
Quantum electrodynamical time dependent density-functional theory for many-electron systems on a lattice
S18 I4 Michiel Sprik:
Supercell modelling of charged oxide electrolyte interfaces
16:15 S1 I7 Michele Ceriotti:
Generalized Langevin Equations: Fine-tuning Molecular Dynamics from Car-Parrinello, 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:
Electron-Photon Coupling in Stationary Relativistic DFT
S19 I7 Chris Wolverton:
Materials Genome Approach to Computational Design of
Nanostructured Thermoelectrics
S14 C3 Maia Vergniory.
Spin-texture induced by oxygen vacancies in SrTiO3 (001) surface by first-principles
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
S9 C2 Johannes Flick:
Kohn-Sham 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:
Kadanoff-Baym equations for time-dependent coupled electronboson

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 Density-Functional Theory
S14 C4 Manuel dos Santos Dias:
Spin dynamics of spin-orbit 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 First-principles molecular dynamics simulations
S20 C1 Felipe Canova.:
Molecular Network for Lubricant Optimisation
S14 I4 Laszlo Udvardi:
Finite temperature behavior of spin-spirals and skyrmions
S9 C3 Camilla Pellegrini:
Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density-Functional Theory
17:45 S20 C2 Thomas Hammerschmidt.
Robust crystal-structure prediction with structure maps
  S9 C4 Walter Tarantino. Extended Kohn-Sham Systems for Quantum Electrodynamical
Time-Dependent Density Functional Theory
S18 C6 Guido von Rudorff. Structure and charge transfer at the hematite(001)-water
interface from all-QM 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 Solid-Solid and Solid-Liquid Interfaces in Batteries
18:15 S1 I10 Annabella Selloni:
Electrons and holes at the TiO2 water interface

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.


Tuesday, September 8, 2015.



TIME AUDITORIUM (1.806) CHAMBER HALL (624) ROOMS 1+2+3 (575) ROOM 10 (169) ROOMS 4+5 (110) ROOMS 8+9 (100)
09:00 Plenary 3
Steve Louie:
Novel Interaction and Correlation Effects in Quasi 2D Materials
S20 Machine Learning Methods in Materials Modeling (cont´d).
Chairs: Gabor Csanyi. Alexandre Tkatchenko
Volker Heine Award S12 Spin-Orbit Coupling Effects in First-Principles Quantum Transport.
Chairs: Silvia Picozzi
S2 GW and BSE.
Chairs: Olivia Pulci, Friedhelm Bechstedt y Matteo Gatti.
S27 Transport Properties.
Chairs: Hardy Gross
09:45 S4 Correlated Electrons.
Chairs: Markus Aichhorn
10:00 S4 I1 Gianluca Giovannetti.
What about "Ferroelectric Metals" ?
S20 I3 Joerg Behler
Neural Network Potentials for Large-Scale Molecular Dynamics
Fabio Caruso. Comprehensive material modelling within the GW approximation S27 I1 Stefan Kurth:
Steady-state density functional theory for finite bias conductances
10:30 S4 C1 Yusuke Nomura.
Non-empirical calculation of transition temperature for alkali-doped fullerene superconductors
S20 C3 Atsuto Seko.
First principles interatomic potentials via compressed sensing
Ion Errea:
Efficient ab initio calculation of anharonic properties in solid.
S12 I1 Frank Freimuth:
Transverse transport properties and spin-orbit torques from first principles
S2 I1 Silke Biermann:
From LDA++ to X+DMFT: strategies for interfacing electronic structure and many-body theory
S27 I2 Jeff Neaton:
Tunneling and Diffusive Charge Transport at the Nanoscale from First Principles
10:45 S4 C2 Ryosuke Akashi.
Density Functional Theory for Plasmon-Assisted Superconductivity: Development and Its Applications
S20 C4 Matthias Rupp.
Quantum Mechanical Properties of Atoms in Molecules via Machine Learning
11:00 S4 C3 Michele Casula:
From dynamically screened Hubbard U to Holstein phonons in extended dynamical mean-field theory
S20 I4 Gabor Csanyi:
Bridging the GAP: fitting first principles potential energy surfaces systematically
Marco Bernardi. Ultrafast Hot Carrier Dynamics in Materials from Ab Initio Calculations. S12 C1 Guang-Yu Guo:
Anomalous Hall effect and current spin polarization in Co-based Heusler compounds
S2 C1 Emanuele Maggio: Bethe-Salpeter equation for correlation energies and post-GW self-energies S27 C1 Colin Van Dyke:
Molecular Rectifiers: A new design based on asymmetric anchoring moieties
11:15 S4 I2 Luca De Medici:
A review of recent experimental evidences of (orbital-selective) Mott physics in Iron Superconductors
S12 C2. Nicolae Atodiresei:
Organic-Ferromagnetic Spin-Valve Effect
S2 C2 Wei Chen. Accurate band gaps of extended systems via efficient vertex
corrections in GW
S27 C2 Gianluca Stefanucci: Transient quantum transport: Nonequilibrium Green's Function Approach Made Fast
11:30 S25 C1 Daniele Passerone. Electronic and Optical Properties of Atomically Precise
Graphene Nanoribbons and Heterojunctions
Andreas Grüneis. Expanding the scope of wave function based methods for solids S12 I2 Martin Gradhand:
Spin and Charge Hall effects as a tool for the characterisation of Complex Materials
S2 I2 Antonio Sanna:
Ab-initio superconductivity: SCDFT and Eliashberg
S27 I3 Giovanni Vignale:
Time-dependent thermoelectric transport at the nanoscale
11:45 S4 C4 Ambroise van Roekeghem
Spectral properties of transition-metal pnictides: non-local
exchange and dynamical screening
12:00 S4 I3 Philipp Hansmann:
Probing materials on different timescales: Fast spectroscopy vs. slow microscopy
Johanna Fuks:
Time - Resolved Spectroscopy in Time - Dependent Density Functional Theory: An Exact Condition.
S12 C3 Søren Smidstrup: Nonequilibrium spin density in current-carrying topological insulator thin film S2 C3 Arjan Berger:
Fully parameter-free calculation of optical spectra for insulators, semiconductors and metals from a simple polarization functional
S27 C3 Rajarshi Tiwari. Modeling electronic transport in layered organic crystals
12:15 S12 C4 Jakub Zelezny:
Spin-Orbit Torque in Antiferromagnets
LUNCH S27 C4 Giorgia Fugallo. Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths
12:30 S4 C5 David Jacob:
NanoDMFT: First principles description of strongly correlated electrons in molecular devices
LUNCH LUNCH S27 I4 Chun Zhang:
Ab initio modeling of steady-state transport properties of
nonequilibrium quantum systems
12:45 S4 C6 Peitao Liu: Electronic, magnetic and optical properties of Srn+1IrnO3n+1 (n=1, 2, and infinity)
13:00 LUNCH  
13:15 S25 Novel 2D Materials and Heterostructures.
Chairs: Kristian Thygesen

S25 I1 Geert Brocks
Interactions and charge transfer in heterostructures of 2D materials
13:30 LUNCH
13:45 S25 C2 Lede Xian and Seymur Cahangirov:
The atomic and electronic structure of silicene and germanene
on substrates
14:00 S25 I2 Mei-Yin Chou:
Interplay of Charge and Lattice Distortion in Monolayers of Transition Metal
S2 C4. Andrea Ferretti:
Electron and Optical Spectroscopies of Graphene Nanoribbons on Au(111): Insights from Ab-Initio Calculations
14:15 S2 I3 Mark van Schilfgaarde:
How well does \emph{GW} Describe Magnetism?
14:30 S4 I4 Alessandro Toschi:
Quantum many-body theory at the twoparticle
level: The new frontier
S25 C3 Jacek Majewski:
Multi-scale studies of group IV honeycomb layers and their binary alloys
S15 First-Principles Calculations for Multiferroics and Magnetoelectrics.
Chairs: Silvia Picozzi

S15 I1 Eric Bousquet:

First-principles study of magnetoelectricity: finite magnetic field and
density functional perturbation theory.
14:45 S25 C4 Andrea Cepellotti:
Phonon hydrodynamics and second sound in 2D materials
S2 C5 Carina Faber:
GW for Electron-Phonon Coupling Calculations in Carbon-based
15:00 S4 I5 Alexey Rubtsov:
The dual-boson description of collective modes in correlated systems
S25 I3 Arkady Krasheninnikov:
Defects in two-dimensional materials: their production under irradiation, evolution and properties from first-principles calculations
S15 C1 Zeila Zanolli: Magnetoelectric multiferroic superlattices and interfaces S12 I3 Qian Niu:
Orbital Magnetism and Landau Levels
S2 C6. Jens Wehner. Multiscale simulation of exciton diffusion in organic materials via GW-BSE S8 Recent Develop-
ments in Density Matrix Functional Theory
Chairs: Heiko Appel

S8 I1 Dieter Bauer:
Time-dependent renormalized natural orbital theory for laser-driven correlated few-body quantum dynamics
15:15 S15 C2 Kunihiko Yamauchi:
Rashba splitting and spin-valley coupling in ferroelectric oxides
S2 C7 Michiel van Setten:
High throughput GW
15:30 S4 C7 S25 C5 Marco Gibertini:
Engineering polar discontinuities in 2D honeycomb lattices
S15 I2 Lars Nordstrom:
Ordered space- and time-odd multipoles
and their relevance in magneto-electrics
S12 I4 Diemo Koedde-ritzsch: Electronic and spin transport within
the Kubo Formalism – a relativistic Green function KKR approach
S2 C8 Deyu Lu:
A local representation of the dielectric response function
S8 C1 Klaas Giesbertz: Invertibility of retarded response functions for Laplace transformable potentials: application to one-body reduced density matrix functional theory
15:45 S4 I9 Eva Pavarini
Origin of orbital-ordering and orbital-order melting transitions in strongly correlated systems
S25 C6 Alexander Rudenko: Toward realistic description of black phosphorus: from GW approximation to large-scale modeling  S2 I5. Francesco Sottile. Exciton Dispersion from first principles S8 C2 Nektarios Lathiotakis
Local potentials in the Reduced Density Matrix Functional Theory: Hybrid DFT-RDMFT approaches
16:00 S25 I5 Esa Räsänen:
Dirac physics in artificial graphene
S15 C3 Kun Cao:
Theory of electromagnons in CuO
S12 C5. Valentina Brosco. Transport signatures of strong spin-orbit coupling in two-dimensional materials S8 C3 Mario Piris. Towards an N-representable 1-RDM Theory
16:15 S4 C8 Guoren Zhang: Fermi surface of Sr2RuO4: Role of anisotropic Coulomb interaction and Coulomb-enhanced spin-orbit coupling S15 C4 Michael Fechner.
Orbital currents in CuO
S12 I5 Jairo Sinova:
Relativistic torques in ferromagnets and antiferromagnets
S2 C9 Iurii Timrov:
Electron Energy Lossand Ineslastic X-Ray Scattering Cross Sections from Time - Dependent Density - Functional Perturbation Theory
S8 I2 Sangeeta Sharma:
Spectrum within Reduced Density Matrix Functional Theory: application to transition metal oxides
16:30 S4 C9 Oleg Peil:
A low-energy description of rare-earth nickelates
S25 C7 Kirsten Winther. Efficient scheme for calculating the dielectric properties of van der Waals heterostructures
S15 C5.Takahiro Shimada. Low-dimensional Atomic Multiferroics: Defects in Nonmagnetic
Ferroelectric PbTiO3

S2 C10 Dmitrii Nabok:
Accurate G0W0 quasiparticle energies from FLAPW calculations
16:45 S4 I7 Andy Millis:
Many-Body Physics of Materials: Density Functional Plus Dynamical Mean Field and Beyond
S25 C8 Domenico Di Sante. Emergence of ferroelectricity and spin-valley properties in twodimensional
honeycomb binary compounds
S15 I3 Massimiliano Stengel:
Flexoelectricity from density-functional perturbation theory
S12 C6 Libor Smejkal. Magnetotransport in Disordered Antiferromagnets from First
S2 C11 Michael Rohlfing:
Tuning the optical spectrum of carbon nanotubes by the
S8 C4 Iris Theophilou.
Generalized Pauli constraints: do they have an effect on Reduced Density Matrix Functional Theory minimization
17:00 S25 I6 Matteo Calandra:
Universal enhancement of superconductivity in two dimensional semiconductors at low doping by electron-electron interaction
S12 I6 Zhe Yuan: Spin transport and relaxation in magnetic
heterostructures: the effects of spin-orbit interaction, noncollinear
magnetization and finite temperature
  S8 C5 Julius Rapp.
Exact treatment of 3D He in linearly polarized laser fields using TDRNOT
17:15 S4 I8 Jan Tomczak:
Thermoelectricity and electron-phonon coupling in correlated narrow-gap semiconductors
  S8 I3 Ralph Gebauer:
A favorably-scaling natural-orbital
functional theory based on higher-order occupation probabilities
17:30 S25 C9 Yoshiyuki Miyamoto:
Photo-induced dynamics in low dimensional materials: strong IR illumination inducing lattice and electronic dynamics
17:45 S4 C10 Matteo Cococcioni:
Charge localization and energetics of Li-ion batteries cathodes from Hubbard-corrected DFT functionals
S25 C10 Marcin Szyniszewski. Diffusion Monte Carlo Study of Charge Career Complexes in Two-Dimensional Semiconductors  
18:00 S4 I9 Martin Eckstein:
Nonequilibrium dynamical mean-field theory
S 25 I7 Tony Low:
Aspects of electrons and plasmons propagation in black phosphorus

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 Tuesday should remove their presentations before 10:00 on Thursday.


Wednesday, September 9, 2015.



TIME AUDITORIUM (1.806) CHAMBER HALL (624) ROOMS 1+2+3 (575) ROOM 10 (169) ROOMS 4+5 (110) ROOMS 8+9 (100)
09:00 Plenary 4
Georg Kresse:
Quantum chemistry methods for condensed matter: current status and future developments
S10 Applications of Quantum Monte Carlo Methods.
Chairs: Matthew Foulkes. Shiwei Zhang
S11 Upscaling Electronic Structure: Reduced-Scaling and Multi-Scale Methods
Peter Haynes.
Chairs: Matthias Scheffler
S16 Ab Initio Statistical Mechanics.
Chairs: Luca Ghiringhelli
S24 Non-Linear Optics of Materials and Nanoplasmonics.
Chairs: Valerie Veniard
S3 f-electrons.
Chairs: Silke Biermann
09:45 S6 Recent Advances in Diagrammatic Methods for the Total Energy.
Chairs: Georg Kresse. Patrick Rinke
S3 I1 Julie Staunton: Magnetic ordering and magnetic interactions
in rare earth materials described by an ab-initio electronic structure
10:00 S10 I1 Ethan Brown:
Attacking the sign problem in path integral Monte Carlo from two directions
S11 I1 Lin Lin:
Fast algorithms for Kohn-Sham density functional
S16 I1 Tilmann Hickel
Coupling of magnetic and lattice degrees of freedom in real Materials.
10:15 S3 C1 Leon Petit. First principles study of valence and structural transitions in rare earth compounds under pressure
10:30 S6 I1. Andreas Görling. Kohn-Sham methods based on the adiabatic-connection fluctuation-dissipation theorem S10 I2 Ronald Cohen:
Quantum Monte Carlo for Materials at High
S11 C1. Nicholas Hine. Excited state calculations and theoretical spectroscopy of complex nanomaterials using Linear-Scaling Density Functional Theory S16 C1 Sergey Pogodin:
Ab initio Kinetic Monte Carlo study of temperature-programmed desorption spectra of RuO2
S24 I1 Stefano Corni:
Molecular and nanoplasmonics by first-principle based approaches
S3 C2 Gertrud Zwicknagel:
Heavy quasiparticles in YbRh2Si2: High temperatures and
magnetic fields

10:45 S11 I2 Luigi Genovese:
The flexibility of Daubechies wavelets for
Linear Scaling DFT calculations
S16 C2 Xunhua Zhao:
Formation of 1D adsorbed water structures on CaO(001): A
first-principles genetic algorithm study
S3 I2 Alexander Shick:
Unified picture of electron correlation
effects in unconventional Pu-based superconductors and δ-Pu
11:00 S6 C1 John Dobson:
Layer Response theory for semi-analytic energetics of vdW
bound layered materials
S10 C1 Ching-Ming Yei:
The Quantum Monte Carlo studies of interactions in van der
Waals bilayer systems
S16 I2 Roberto Car
Free energies and phase diagrams.
S24 I2 Pablo Garcia (with FJ Vidal):
First-principles nanoplasmonics: Plasmon hybridization and photoinduced currents
11:15 S6 C2. Markus Betzinger:
All-electron RPA total energies with infinite band summations
S10 C2 Ryo Maezono
Electron Correlation on DNA Stacking: A Quantum Monte Carlo Study
S11 C2. Pablo Garcia Fernandez. A systematically improvable second-principles method including electron and lattice degrees of freedom S3 I3 Leonid Pourovskii:
Orbital transition and pressure evolution of the low-energy
electronic structure in CeM2X2 heavy-fermion superconductors
11:30 S6 I2 Fred Manby.
Distinguishable Cluster Theory
S10 I3 Elif Ertekin:
Bulk and defect properties of semiconductors via fixed node diffusion Monte Carlo
S11 I3 Cedric Weber:
An implementation of dynamical mean field theory for nano-structures and molecules
S16 I3 Alessandro de Vita:
Molecular Dynamics with On-The-Fly Machine Learning of QM Forces
S24 C1 Daniel Sanchez:
First-principles calculation of plasmonic near-fields: reaching atomic-scale resolution in nanooptics
11:45 S24 C2 Katsuyuki Nobusada:
Optical Response Derived from Electric Field Gradient Inherent in Optical Near Field
S3 I4 Xi Dai:
LDA+Gutzwiller method and its application to f
electron materials
12:00 S6 C3 Alberto Ambrosetti. Wavelike Nature of van der Waals Interactions at the Nanoscale LUNCH S11 C3. Shunsuke Yamada:
A new method for calculating one-electron energy spectrum of a large system based on a first- principles divide-and-conquer method
LUNCH S24 C3 Lauri Lehtovaara:
Plasmon resonances in monolayer-protected metal
12:15 S6 C4 Dario Roca. Dielectric matrix formulation of correlation energies within the Random Phase Approximation: Inclusion of screened exchange effects S11 C4 Arash Mostofi:
Multi-scale theory and simulation of the conductivity of carbon nanotube networks
LUNCH S3 C4 Jordan Bieder: Second-principles atomic potentials for finite temperature simulations: application to SrRuO3 electrode material
12:30 LUNCH LUNCH S3 I5 Nicola Lanata:
Electron Correlations in Plutonium and the Actinides Transition
13:00 S3 C5 Priyanka Seth. Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
13:15 LUNCH
13:30 S16 I4 Ralf Drautz:
Analytic bond-order potentials: from a simplified description of the electronic structure to structural stability in elements and compounds
13:45 S10 I4 Sandro Sorella:
Ab-initio molecular dynamics by quantum Monte Carlo
14:00 S6 I4 Xinguo Ren:
Renormalized perturbation theory for total and self energies based on diagrammatic techniques
S16 I5 George Booth:
Sampling, Embedding and Optimizing tractible many-electron wavefunctions in the solid state
14:15 S10 C3 Yasmine S. Al-Hamdani. Using quantum Monte Carlo for the interaction of water with carbonaceous and BN based substrates and assessing exchange-correlation functionals S11 I4 Daniel Berger
The QM/MM embedded cluster approach: exploiting locality effectively
14:30 S6 C4 Igor Zhang:
Test set for materials science and engineering
S10 C4 Can Ataca. High throughput quantum Monte Carlo calculations of material formation energies S16 C3. Chiara Panosetti. Get real! Towards structure prediction of complex systems with efficient global optimization in an ab initio thermodynamics framework S24 I3 Alberto Castro
Progress in the theory of control of electron dynamics
14:45 S6 I5 Thomas Olsen:
Total energy calculations beyond the
Random Phase Approximation
S10 I5 Leonardo Guidoni:
Structures and properties of (bio)molecules from Quantum Monte Carlo
S11 C5 Vanessa Jane Bukas:
“Hot” adatoms hopping: Phononic dissipation & equilibration dynamics from first-principles
S16 I6 Olle Hellman:
Effective lattice dynamics for strongly anharmonic systems
S23 Ultrafast Charge Transfer at the Nanoscale.
Chair: Robert van Leeuwen. Gianluca Stefanucci.

S23 I1 Oleg Prezdho:

Excited State Dynamics in Nanoscale Materials: A Time-Domain Ab Initio Perspective
15:00 S11 I5 Karsten Reuter
First-Principles Kinetic Monte Carlo for Surface Catalysis: From Exploratory Tool to Commodity
S24 C4 Tuomas Rossi:
Quantum plasmonics of stretched nanorods
15:15 S6 C6 Jiangqiang Zhou:
Alternative routes for calculations of total energies
S10 I6 Lucas Wagner:
Understanding strongly correlated systems using quantum
Monte Carlo
S16 C4. Robert Baldock. Calculating pressure-temperature phase diagrams of materials S24 I4 Stefano Ossicini:
Second-order nonlinear optical spectroscopy: theory and applications
S23 C1 Andrea Marini:
A new approach to describe out-of-equilibrium processes in
realistic materials based on the merging of Density-functional
Theory with Many-Body Perturbation Theory
15:30 S6 C7. Christopher Patrick:
Investigating the initial Hamiltonian dependence of non-self-consistent calculations of RPA correlation energies
S11 C6 Marco Micciarelli:
A multi-scale protocol for simulating the optical properties of natural dyes in solution
S16 C5. Markus Eisenbach. Replica Exchange Wang Landau Sampling for First Principles Multiple Scattering Calculation S23 C2 Daniele Fazzi. Modeling ultrafast exciton deactivation and charge transfer processes in organic photovoltaic materials: a chemical physical perspective
15:45 S6 I5 Garnet Chan. Quantum chemistry in the condensed phase S10 I7 Shiwei Zhang:
Electronic structure calculations in correlated materials: an auxiliary-field perspective
S11 C7 Jordan Bieder. Second-principles atomic potentials for finite temperature
simulations: application to SrRuO3 electrode material.
S29 Electronic Structure Theory for Biophysics (partial)
Chair: Leonardo Guidoni

S29 I1 Jochen Blumberger:
Electron flow through bacterial nanowire proteins
S24 C5 Christine Giorgetti:
Ab initio local field effects for surface second harmonic
S23 I2 Carlo Rozzi: Ultrafast dynamics in light-harvesting and
photovoltaics: a theoretical and experimental investigation
16:00 S11 I6 Dallas R. Trinkle:
Automating diffusivity calculations for interstitial and solute diffusion from first-principles
S24 C6 Claudio Attaccalite:
Nonlinear reponse of solids within the GW plus Bethe Salpeter approch: application to second and third-harmonic generation
16:15 S6 C8 Salih Akbudak. Numeric atom-centered orbital basis set with correlation
consistency for 3d transition metals
S10 C7 Kayahan Saritas. Characterizing Physical Errors in DFT for Ring Opening Isomerizations using Quantum Monte Carlo Calculations S29 C1 Daniel Cole:
Applications of Large-Scale Electronic Structure Calculations in Biology
S24 I5 Kazuhiro Yabana:
Time-dependent density functional theory for extreme nonlinear optics
S23 C3 Elham Khosravi:
Charge-resonance enhanced ionization beyond the quasistatic model: insights from the exact factorization approach
16:30   S10 I8 Ali Alavi:
Recent developments in FCIQMC
S11 C8 Eoin O’Reilly:
Multiscale approach to treating random alloy effects in III-N nano structures
S29 C2 Wei Fang: Nuclear Quantum Effects on the stability of DNA base pairs S23 C4 Samuel Murphy:
Ultrafast laser induced solid-solid phase transitions in tungsten
16:45 S11 I7 Bill Curtin:
X-Mechanics for Flow and Ductility in Metal Alloys
S29 I2 Carsten Baldauf:
Methods to study and represent the potential-energy surface (PES) of biomolecules in isolation
  S23 C5 Enrico Perfetto:
NEGF approach to pump-probe photoabsorption spectroscopy
17:00   S23 C6 Jacob Spencer:
Charge transfer in organic donor-acceptor systems from ultrafast non-adiabatic molecular dynamics simulation
17:15 V. Heine Award Ceremony      
18:00 Mugaritz Restaurant,
The Science of Cooking, Open to the General Public


Thursday, September 10, 2015.



Kurt Stokbro
Hands-on tutorial: Virtual NanoLab interface for atomic-scale modelling with ATK, FHI-aims, Quantum Espresso, VASP, LAMMPS, and others applications.


TIME AUDITORIUM (1.806) CHAMBER HALL (624) ROOMS 1+2+3 (575) ROOM 10 (169) ROOMS 4+5 (110) ROOMS 8+9 (100)
09:00 Plenary 5
Jörg Neugebauer:
Mastering the structural and thermodynamic complexity of modern materials
S5 Theoretical Spectroscopy.
Chairs: Zeilla Zanolli
S29 Electronic Structure Theory for Biophysics (cont´d).
Chairs: Leonardo Guidoni
S21 Hybrid Photovoltaic Materials.
Chairs: Wanda Andreoni
S28 Matter Under Extreme Conditions.
Chairs: Hardy Gross
S26 Modeling of Defect Levels.
Chairs: Christoph Freysoldt
09:45 S17 Topological Insulators.
Chairs: David Vanderbilt

S17 I1 Irene Aguilera:
Importance of relativistic GW calculations for topological insulators
S29 I3 Ursula Röthlisberger:
Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle
S28 I1 Dario Alfe:
Transport properties of iron mixtures at Earths core conditions
10:00 S5 I1 Peter Blaha: Electron-hole interactions in theoretical spectroscopy
S21 I1 Filippo de Angelis:
Modeling organohalide perovskites for photovoltaic applications: From materials to interfaces
S26 I1 Audrius Alkauskas:
Radiative and nonradiative carrier capture at point defects: ab initio formulation of a classical problem
10:15 S17 I2 Kevin Garrity:
First principles design of robust Chern insulators
S29 C3 Jon Zubeltzu. Structural and dynamical properties of nanoconfined liquid water and ice S28 I2 Yanming Ma:
Crystal Structure Prediction Boosting Up High Pressure Discoveries
10:30 S5 C1 Roberto Cardia. Effects of substitution and functionalization on the electronic, optical, and transport properties of polycyclic aromatic hydrocarbons S29 C4 Daniele Varsano. Protein field effects on electronic excitations of biological chromophores: a QMC and GW/BSE approach in QM/MM environment S21 C1 Carlo Motta. Effects of the organic cation orientation in hybrid halide perovskites S26 I2 Hannu-Pekka Komsa:
Formation energies and defect levels of charged defects in 2D materials
10:45 S17 C1 Yong Xu:
Recent Progresses on The Research of Two-Dimensional Stanene
S5 I2 Jan Minar:
Theoretical description of angular momentum resolved photo emission on the basis of the one-step model - recent developments
S29 I4 Daniele Bovi:
Ab-initio molecular dynamics studies of Photosystem II complex
S21 C2 Menno Bokdam:
Optical absorption spectra and excitons of organometal halide perovskites
S28 C1 Pasquale Pavone:
High-pressure and nonlinear elastic response of solids: Example of carbon allotropes
11:00 S17 I3 Junwei Liu:
Topological crystalline insulator: new physics and materials
S21 I2 Andrew Rappe:
Shift Current and Ferroelectric Domain Walls in Organometal Halide
Perovskites for Photovoltaic Applications
S28 C2 Attila Cangi:
Improving Ab-Initio Methods for Warm Dense Matter Simulations
S26 C1 Jun Cheng. First principles determination of redox potentials from random phase approximation and double hybrid functional
11:15 S5 I3 Patrick Rinke:
To GW and beyond: what we can learn from molecular calculations
S29 I5 Johannes Neugebauer:
Density-Based Embedding for Chromophores in Proteins
S28 I3 Kieron Burke:
DFT for warm dense matter
S26 C2 Ferenc Tasnadi:
Vacancy formation energy in alloys: an example of TiAlN
11:30 S17 C2 Hongming Weng:
Theoretical prediction of Topological semimetals
S21 C3 Javad Hashemi. Tuning the electronic and dielectric properties of solar cells: A
strain-driven direct-to-indirect bandgap transition
S26 I3 Sergey Levchenko:
Defect-defect interaction at surfaces and interfaces at realistic conditions: Global versus local effects of doping
11:45 S17 C3 Domenico Di Sante. Topological Tuning in Three Dimensional Dirac Semimetals S5 C2 Irina Lebedeva:
Time-dependent density functional theory of magneto-optical response of periodic insulators
S29 C5 Joaquim Jornet-Somoza. Untangling Excitonic Energy Transfer for the LHC-II complex from Full First-Principles Calculations S21 C4 Jarvist Moore Frost.
Hybrid halide perovskites: modelling crystal dynamics and devices
S28 C3 Jonathan Lloyd-Williams:
Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
12:00 S17 I4 Jürgen Henk:
Unexpected topological phases in topological insulators and in transition metals
S5 I4 Maurits Haverkort
Ab initio methods for excitons, resonances and band excitations in time and frequency domain
S29 C6 Elena Molteni. A first-principle study of the atomic and electronic properties of thymine molecule adsorbed on the Silicon(001) surface S21 I3 Paolo Umari:
Modelling hybrid photovoltaic devices through accurate GW and BSE calculations
S28 C4 Andreas Hermann: New hydrogen bond network topologies in alkali hydroxides under pressure S26 C3 Yu Kumagai: Electrostatics-based finite-size corrections for point defects in semiconductors
12:15 S29 I6 Ville Kaila:
Multi-scale Molecular Simulations on Energy-Transducing Enzymes
S28 I4 Ronald Redmer:
DFT applied to warm dense matter
S26 C4 Al-Moatasem El-Sayed. Hydrogen Induced Defect at Strained Si-O Bonds in Amorphous Silicon Dioxide
12:30 S17 C4 Alexey Soluyanov:
New type of Weyl semimetals with a material illustration
S5 C3 Umberto De Giovannini: Modeling time and angle-resolved photoelectron spectroscopy with time-dependent density functional theory S21 I4 Feliciano Giustino:
Bridging the gap between theory and experiment in photovoltaic research
S26 I4 Alfredo Pasquarello:
Determination of Defect Levels through Advanced Electronic Structure Methods
12:45 S17 C5 Shu-Chun Wu:
Topological surface states of the Heusler topological insulators
S5 C4 Ngoc-Linh Nguyen:
First-Principles Photoemission Spectroscopy in Molecules and
Electronic Structure of Extended Systems from Koopmans-
Compliant Functionals
S29 C7 Eduardo Diaz Suarez. Ab initio study of spectroscopic properties of porphyrins  
13:00 Closing Session