Poster sessions

Download the booklet of the conference here.

The winners of the Best Poster Award are (left to right) Robert Baldock (EPFL), Menno Bokdam (University of Vienna), Narges Atrak (University of Iceland) and Michele Simoncelli (EPFL).

Monday Sept 10, 2018 — 18:00-20:00

Methods beyond DFT

1-1 Effect of density of states peculiarities on Hund’s metal behavior; Alexander Belozerov, Andrey Katanin and Vladimir Anisimov; presented by Alexander Belozerov (M. N. Mikheev Institute of Metal Physics, Yekaterinburg, Russia).

1-2 Band alignment at insulator/semiconductor interfaces through advanced electronic-structure calculations; Thomas Bischoff, Igor Reshetnyak, Alfredo Pasquarello; presented by Thomas Bischoff (EPFL).

1-3 Coupled charge and spin dynamics in a photo-excited doped Mott insulator; Nikolaj Bittner, Denis Golez, Hugo U. R. Strand, Martin Eckstein, and Philipp Werner; presented by Nikolaj Bittner (University of Fribourg).

1-4 The second-principles MULTIBINIT software project; Alexandre Martin, Xu He, Andrés Camilo Garcia Castro, Serguei Prokhorenko, Jordan Bieder, Eric Bousquet, Matthieu J. Verstraete, Philippe Ghosez; presented by Eric Bousquet (University of Liège).

1-5 Koopmans-compliant functionals: A reliable and efficient tool for the prediction of spectroscopic; Nicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti, and Nicola Marzari; presented by Nicola Colonna (EPFL).

1-6 Band structure of semiconductors and insulators from Koopmans-compliant functionals; Riccardo De Gennaro, Nicola Colonna, Nicola Marzari; presented by Riccardo De Gennaro (EPFL).

1-7 Local resolution of the identity approach for time dependent density functional perturbation theory; Anna Hehn, Augustin Bussy, Marcella Iannuzzi, Jürg Hutter; presented by Anna Hehn (University of Zurich).

1-8 Paraorbital ground state of trivalent Ni ion in LiNiO2 from DFT+DMFT calculations; Dmitry Korotin, Dmitry Novoselov and Vladimir I. Anisimov; presented by Dmitry Korotin (M. N. Mikheev Institute of Metal Physics, Yekaterinburg, Russia).

1-9 Nonequilibrium steady states and high-harmonic generation in Mott insulators; Yuta Murakami, Martin Eckstein, Philipp Werner; presented by Yuta Murakami (University of Fribourg).

1-10 Phonon mode softening and elastic properties of hafnium under pressure; Dmitry Novoselov, Anisimov V.I. and Ponosov Yu.S.; presented by Dmitry Novoselov (M. N. Mikheev Institute of Metal Physics, Yekaterinburg, Russia).

1-11 Density functional embedding theory: a Gaussian and plane-waves Implementation for the condensed phase; Vladimir V. Rybkin; presented by Vladimir Rybkin (University of Zurich).

1-12 Dynamical photon quantum fluctuations induced by topological insulators; Michael Schüler, Antimo Marrazzo, Nicola Marzari, Philipp Werner; presented by Michael Schüler (University of Fribourg).

1-13 Hubbard interactions from density-functional perturbation theory; Iurii Timrov, Nicola Marzari, Matteo Cococcioni; presented by Iurii Timrov (EPFL).

Multifunctional oxides

2-1 The coupled structural and electronic metal-insulator transition in rare earth nickelates from DFT+DMFT; Alexander Hampel and Claude Ederer; presented by Claude Ederer (ETH Zürich).

2-2 Toward a unified view on the metal insulator transition in nickelates; Xu He, Eric Bousquet, Philippe Ghosez; presented by Xu He (Université de Liège).

2-3 Defects in transition metal oxides: a site-dependent self-consistent DFT+U and DFT+U+V approach; C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, and U. Aschauer; presented by Chiara Ricca (University of Bern).

2-4 DFT+DMFT study of oxygen vacancies in complex oxides; Jaime Souto-Casares, Nicola Spaldin, Claude Ederer; presented by Jaime Souto-Casares (ETH Zurich).

Electrochemical interfaces & catalysis

3-1 Trends of Electrochemical CO2RR on Oxide Surfaces and a New Possibility of C2 Products; Narges Atrak, Ebrahim Tayyebi and Egill Skúlason; presented by Narges Atrak (University of Iceland).

3-2 Modelling electrochemical processes at metal/water interface under bias potential through constant Fermi-level molecular dynamics; Assil Bouzid and Alfredo Pasquarello; presented by Assil Bouzid (EPFL).

3-3 Surface polarons reducing overpotentials in the oxygen evolution reaction; Patrick Gono, Julia Wiktor, Francesco Ambrosio, Alfredo Pasquarello; presented by Patrick Gono (EPFL).

3-4 Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes; Zhendong Guo, Francesco Ambrosio and Alfredo Pasquarello; presented by Zhendong Guo (EPFL).

3-5 Grand-canonical first-principles simulations of electrochemical interfaces; N. G. Hoermann, O. Andreussi and N. Marzari; presented by Nicolas Hoermann (EPFL).

3-6 Understanding the role of lattice activation in the corrosion of the mineral chalcopyrite; Adam Paul Karcz, Anne Juul Damø, Kim Dam-Johansen, David Chaiko; presented by Adam Karcz (Technical University of Denmark).

3-7 Operando spectroscopies in electrochemical environments from first-principles; Francesco Nattino, Oliviero Andreussi, and Nicola Marzari; presented by Francesco Nattino (EPFL).

3-8 Electrochemical CO2 reduction reaction on transition metal oxide catalysts; Ebrahim Tayyebi, Javed Hussain, Younes Abghoui, and Egill Skúlason; presented by Ebrahim Tayyebi (University of Iceland).

3-9 Electronic structure and excitonic effects in the photoanode β-Cu2V2O7; Julia Wiktor, Igor Reshetnyak, Mariateresa Scarongella, Michal Strach, Raffaella Buonsanti, and Alfredo Pasquarello; presented by Julia Wiktor (EPFL).

3-10 The role of polarons in water splitting: the case of BiVO4; Julia Wiktor, Francesco Ambrosio, and Alfredo Pasquarello; presented by Julia Wiktor (EPFL).

3-11 Screening molecular catalysts using Sabatier’s principle; Matthew Wodrich, Michael Busch, Clémence Corminboeuf; presented by Matthew Wodrich (EPFL).

Halide perovskites

4-1 Origin of low electron–hole recombination rate in metal halide perovskites; Francesco Ambrosio, Julia Wiktor, Filippo De Angelis, and Afredo Pasquarello; presented by Francesco Ambrosio (EPFL).

4-2 Finite temperature structure of hybrid perovskites from ab-initio and classical MD; Jonathan Lahnsteiner, Georg Kresse, Menno Bokdam; presented by Menno Bokdam (University of Vienna).

4-3 Alloyed halide double perovskites as next promising materials for solar absorbers; Jiban Kangsabanik, Vipinraj Sugathan, Anuradha Yadav, Aswani Yella, Aftab Alam; presented by Jiban Kangsabanik (Indian Institute of Technology Bombay).

4-4 Understanding the crucial design of amorphous hole transport materials in perovskite solar cell; Kun-Han Lin, Antonio Prlj and Clémence Corminboeuf; presented by Kun-Han Lin (EPFL).

4-5 High-throughput approach to analyze octahedral distortion in chalcogenide and halide perovskite using machine learning algorithm; Heesoo Park, Raghvendra Mall, Fahhad H Alharbi, Stefano Sanvit, Nouar Tabet, Halima Bensmail, and Fedwa El-Mellouhi; presented by Heesoo Park (Qatar Environment and Energy Research Institute).

4-7 Charge recombination at iodine defects in CH3NH3PbI3 is suppressed by polaron formation; Julia Wiktor, Francesco Ambrosio, and Alfredo Pasquarello; presented by Julia Wiktor (EPFL).

Tuesday Sept 11, 2018 — 17:10-19:10

Halide perovskites

4-6 Ab-initio heat transport in ordered/disordered systems; Michele Simoncelli, Francesco Mauri and Nicola Marzari; presented by Michele Simoncelli (EPFL).

Topological insulators

5-1 Type-I and type-II classification of composite Weyl nodes; Daniel Gosalbez-Martinez, O.V. Yazyev; presented by Daniel Gosálbez Martínez (EPFL).

5-2 Large anomalous Nernst effect in narrow-gap Chern insulator; Yo Pierre Mizuta, Hikaru Sawahata, and Fumiyuki Ishii; presented by Fumiyuki Ishii (Kanazawa University).

5-3 Topology-driven thermoelectricity and non-abelian statistics in momentum space; Alexey A. Soluyanov; presented by Alexey Soluyanov (ETH Zurich).

5-4 Novel topological semimetals predicted from first-principles calculations; QuanSheng Wu, Xing Feng, Changming Yue, Christophe Piveteau, Zhida Song, Bin Wen, Matthias Troyer, Oleg V. Yazyev; presented by QuanSheng Wu (EPFL).

5-5 Magnetoresistance from Fermi surface topology; ShengNan Zhang, QuanSheng Wu, Yi Liu and Oleg V. Yazyev; presented by Shengnan Zhang (EPFL).

High-throughput searches

6-1 SIRIUS: a quantum library for electronic-structure calculations; Anton Kozhevnikov, Mathieu Taillefumier, Marco Borelli, Nicola Marzari, Thomas Schulthess; presented by Marco Borelli (EPFL).

6-2 Potential window of stable stoichiometry of solid-state electrolytes; Tobias Binninger, Aris Marcolongo, Valery Weber, Teodoro Laino; presented by Tobias Binninger (IBM Research - Zurich).

6-3 Jupyter and AiiDA based ecosystem for high-throughput characterization of graphene nanoribbons and molecules on surfaces; Kristjan Eimre, Ole Schütt, Edward Ditler, Aliaksandr Yakutovich, Leopold Talirz, Giovanni Pizzi, Daniele Passerone, Carlo Pignedoli; presented by Kristjan Eimre (Empa).

6-4 Structure search and property analysis of Interfaces between LiCoO2 cathode and sulfide electrolyte in solid state battery via DFT-CALYPSO method; Bo Gao, Randy Jalem, Yanming Ma, Yoshitaka Tateyama; presented by Bo Gao (National Institute for Materials Science, Japan).

6-5 High throughput screening for 3D spin gapless semiconductors in Heusler compounds; Qiang Gao, Ingo Opahle and Hongbin Zhang; presented by Qiang Gao (TU Darmstadt).

6-6 New lithium­ionic conductors from a high­throughput screening; Leonid Kahle, Aris Marcolongo, Giuliana Materzanini, Teodoro Laino, Nicola Marzari; presented by Leonid Kahle (EPFL).

6-7 High-throughput screening of novel 2D support materials for catalysis; Kun-Han Lin, Nicolas Mounet, Nicola Marzari, and Clémence Corminboeuf; presented by Kun-Han Lin (EPFL).

6-8 Design and improvement of solid-state ionic conductors for battery device level applications; Aris Marcolongo, Leonid Kahle, Elisa Gilardi, Matthieu Mottet, Tobias Binninger, Giuliana Materzanini, Federico Zipoli, Claire Villevieille, Daniele Pergolesi, Nicola Marzari, Teodoro Laino; presented by Aris Marcolongo (IBM Research Zurich).

6-9 Determining oxidation states of binary oxides by Bader charges with big data analysis techniques; Sergei Posysaev, Olga Miroshnichenko, Duy Le, Matti Alatalo and Talat S. Rahman; presented by Sergei Posysaev (University of Oulu).

6-10 Photorealistic simulations of precious-metal alloys; Gianluca Prandini, Fanny Lalire, Paolo Umari, Gian-Marco Rignanese and Nicola Marzari; presented by Gianluca Prandini (EPFL).

6-11 Materials Cloud, an open portal for computational materials science; Leopold Talirz, Snehal Kumbhar, Fernando Gargiulo, Marco Borelli, Aliaksandr Yakutovich, Elsa Passaro, Ole Schütt, Joost VandeVondele, Thomas Schulthess, Giovanni Pizzi, Nicola Marzari; presented by Leopold Talirz (EPFL).

6-12 Phonon calculation code and phonon calculation database; Atsushi Togo, Atsuto Seko, and Isao Tanaka; presented by Atsushi Togo (ESISM, Kyoto University).

6-13 Materials Cloud Work section: Jupyter and Quantum Mobile for High Performance Computing; Aliaksandr Yakutovich, Leopold Talirz, Ole Schütt, Jens Broeder, Vladimir Dikan, Michael Atambo, Antimo Marrazzo, Joost VandeVondele, Thomas Schulthess, Berend Smit, Giovanni Pizzi, Nicola Marzari; presented by Aliaksandr Yakutovich (EPFL).

6-14 High throughput screening of Heusler compounds for magnetocaloric applications; Nuno Fortunato, Qiang Gao, Tingting Lin, Ingo Opahle, Oliver Gutfleisch, and Hongbin Zhang; presented by Hongbin Zhang (TU Darmstadt).

6-15 The high-throughput AiiDA platform: Recent developments; S. Zoupanos, M. Uhrin , S. P. Huber, R. A. Häuselmann, L. Kahle, N. Mounet, D. Gresch, S. Kumbhar, L. Talirz, J. Boullier, A. Cepellotti, F. Gargiulo, A. Merkys, B. Kozinsky, N. Marzari, G. Pizzi; presented by Spyros Zoupanos (EPFL).

Metal organic frameworks

7-1 Natural gas storage in 3D Carbon porous materials; Daiane Damasceno Borges, Efrem Braun, Seyed Mohamad Moosavi, Douglas Galvão, Berend Smit; presented by Daiane Damasceno Borges (EPFL).

7-2 Ab initio flexible force fields for Metal-Organic Frameworks using nonbonded dummy models to describe coordination bonds; Sudi Jawahery, Nakul Rampal, Seyed Mohamad Moosavi, Matthew Witman, Berend Smit; presented by Sudi Jawahery (EPFL).

7-3 Improving the mechanical stability of metal-organic frameworks using secondary networks; Seyed Mohamad Moosavi, Peter G. Boyd, Lev Sarkisov and Berend Smit; presented by Seyed Mohamad Moosavi (EPFL).

7-4 Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials; Daniele Ongari, Peter G. Boyd, Amber K. Mace, Berend Smit; presented by Daniele Ongari (EPFL).

7-5 A new method for CH2/H2 mixture seperation with MOF-Polymer Composite Mixed Matrix Membranes; Aydin Ozcan, Ozgur Yazaydin, Rocio Semino and Guillaume Maurin; presented by Aydin Ozcan (University College London).

7-6 Exploring excited state properties of metal organic frameworks for sensing and photocatalysis; O.A. Syzgantseva; presented by Olga Syzgantseva (EPFL).

Two-dimensional materials

8-1 Staking stability of Manganese and Gold single layer Inserted between 2D bilayer system; Woohyeon Baek, Artem V. Kuklin and Pavel V. Avramov; presented by Woohyeon Baek (Kyungpook National University).

8-2 Growth of 2D Boron sheet on Si surface; Deb Sankar De, Maximilian Amsler, José A. Flores-Livas and Stefan Goedecker; presented by Deb Sankar De (University of Basel).

8-3 2D metal-free organic frameworks based on tetraoxa[8]circulenes: stability and electronic properties; Artem V. Kuklin, Pavel V. Avramov and Gleb V. Baryshnikov; presented by Artem Kuklin (Kyungpook National University).

8-4 Advanced logic switches based on novel 2-D materials; Cedric Klinkert, Aron Szabo, Christian Stieger, Davide Campi, Nicola Marzari, and Mathieu Luisier; presented by Mathieu Luisier (ETH Zurich).

8-5 Tungsten oxide clusters in solution stabilized by boron nitride nanomesh; Matthias Müllner, Tiziana Musso, Adrian Hemmi, Jan Balajka, Michael Schmid, Ulrike Diebold, Marcella Iannuzzi, Stijn F. L. Mertens; presented by Tiziana Musso (University of Zürich).

8-6 Intrinsic and engineered point-defects in two-dimensional 1T’-MoS2; Michele Pizzochero and Oleg V. Yazyev; presented by Michele Pizzochero (EPFL).

8-7 First-principles solution to phonon-limited transport in gated 2D materials using 2D-DFPT and AiiDA; Thibault Sohier, Davide Campi, Marco Gibertini, and Nicola Marzari; presented by Thibault Sohier (EPFL).

8-8 On the structure and dynamics of water confined between two-dimensional materials; Gabriele Tocci, Marcella Iannuzzi, Laurent Joly, Juerg Hutter; presented by Gabriele Tocci (University of Zurich).


9-1 One shot calculation of multicomponent phase diagrams; R.J.N. Baldock, N. Marzari; presented by Robert Baldock (EPFL).

9-2 Structure and conductivity of the lithium super-ionics Li10GeP2O/S12: first-principles molecular dynamics and experimental characterization; Giuliana Materzanini, Leonid Kahle, Aris Marcolongo, Elisa Gilardi, Daniele Pergolesi and Nicola Marzari; presented by Giuliana Materzanini (EPFL).

9-3 Molecular dynamics simulations of liquid silica crystallization; Haiyang Niu, Michele Parrinello; presented by Haiyang Niu (ETH Zurich / USI).

Machine learning

10-1 A generalized convex hull construction for computational materials discovery; Andrea Anelli, Edgar A. Engel, Chris J. Pickard, Michele Ceriotti; presented by Andrea Anelli (EPFL).

10-2 Alchemical and structural distribution based representation for improved QML; F. A. Faber, A. S. Christensen, B. Huang, O. A. von Lilienfeld; presented by Felix Faber (University of Basel).

10-3 Symmetry-adapted machine learning of the ground-state electron density; A. Grisafi, A. Fabrizio, B. Meyer, D.M. Wilkins, C. Corminboeuf, M. Ceriotti; presented by Alberto Fabrizio (EPFL).

10-4 Towards efficient, accurate, scalable, and transferable quantum machine learning with AM-ons: The “DNA” of chemistry; Bing Huang, Anatole von Lilienfeld; presented by Bing Huang (University of Basel).

10-5 Efficient machine learning of energies using SOAP and symmetry functions; G. Imbalzano, B. Rankovic, A. Anelli, M. Langovoy, M. Jaggi, M. Ceriotti; presented by Giulio Imbalzano (EPFL).

10-6 Towards efficient search of novel fast ionic conductors by combining DFT methods and informatics approaches; Randy Jalem, Kenta Kanamori, Yusuke Noda, Tam Le, Ichiro Takeuchi, Yoshitaka Tateyama and Masanobu Nakayama; presented by Randy Jalem (National Institute for Materials Science, Japan).

10-7 Machine learning interatomic potential for Ni alloys; Nataliya Lopanitsyna, Edoardo Baldi, Michele Ceriotti; presented by Nataliya Lopanitsyna (EPFL).

10-8 Revealing chemical patterns by combining sketch-map with the density overlap region indicator; Benjamin Meyer, Laurent Vannay, Riccardo Petraglia, Michele Ceriotti and Clémence Corminboeuf; presented by Benjamin Meyer (EPFL).

10-9 Machine learning for structure-energy-property landscape of molecular crystals; Felix Musil, Sandip De, Jack Yang, Joshua E. Campbell, Graeme M. Day, Michele Ceriotti; presented by Felix Musil (EPFL).

10-10 Machine learning models for homogeneous catalysis; Boodsarin Sawatlon, Benjamin Meyer, Stefan Heinen, Anatole von Lilienfeld, Clémence Corminboeuf; presented by Boodsarin Sawatlon (EPFL).