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