The Novel Materials Discovery Laboratory

Livrables

This document reports on the academic workshops (at M3 and M18) and the one-day hands-on tutorials described in Task 6 of WP7. The core of the report is the presentations and tutorial training materials; the report also briefly describes the feedback from the participants and suggestions for the final academic workshop at M36.

Dissemination report

This report will survey all dissemination activities throughout the project, and report on them all. It will then analyse the levels of engagement and impact of the dissemination activities, and highlight opportunities for improvement, particular succeses, challenges and solutions, so that this knowledge can be applied beyond the project. Business dissemination (q.v. WP5) will also be considered here.

Final assessment of visualization tools

User perception and value of the visualisation tools, in their completed form will be documented in a report. This will inform future work, highlight the most appropriate and useful visualisations for complex and multi-dimensional data, and act as a requirements capture resource for further development.

First assessment of visualization tools

Following initial release and review of the visualisation tools, the feedback received from users will be documented in a report. This report will facilitate further refinement and design of the visualisation system, so that it better meets the needs of end-users.

HPC platform requirements and architecture report

This document records the inputs and requirements of the domain users (the materials scientists) for the HPC platform on which the CoE relies. It also translates these requirements into architecture specifications and designs, showing how the requirements will be met using HPC resources

Final report on HPC platform

This report describes the technology platform at the end of the project. It explores how the platform changed and evolved during the project to meet user needs, and what lessons can be learnt for future projects in similar domains, so that HPC can optimally support them.

Terms of Reference – SAC and IAC

The terms of reference provide the advisory committees with the background information they require to be of maximum value to the project. They include (a) information about the aims and approach of the project [from the DoA, plus presentations and discussions with the team]; (b) a description of the information and inputs they will receive during the project; (c) an outline of the inputs requested from the committee membesr, in terms of scope, frequency and level of detail; and (d) the manner in which the project team (especially the coordinator) and the SAC/IAC members are expected to contact and engage with one another.

Summary of data workshops

A report on the activities, presentations, and results of the two data workshops (MS9, MS11). The report will include the aims of the workshops, the process followed, the key data shared and discussed, the decisions taken and the actions agreed.

Research manuscripts

Research manuscript(s) on compressed sensing approached of the Kohn-Sham wavefunctions and molecular dynamics trajectories will be written.

Data formats and compression

The code-independent formats used to store all relevant output quantities of atomistic simulations will be defined, described and documented.

Website

The project website, with its associated Twitter feed, YouTube channel and facebook page, is the online ‘shop window’ of the project. In its initial form it will summarise the key parts of NoMaD (project aims, project team, approach and science, impact and value); it will be updated on an ongoing basis, with news and information on project developments. Links to (and information from) other CoEs and related projects will be highlighted.

Project documentary video

A professionally-produced video that describes the aims and approach of the project and the benefits to the scientific and industrial communities. The video will be available for download from the project website, on YouTube and similar sites, and from partner sites.

Remote visualization guide

A user guide will be written which documents the information which can be visualised and how the visualisation tools are best used. It also also describes the different ways in which the visualisations can be presented. Such visualisation models include ‘ball-and-stick’, structured and unstructured grids, and data abstractions for multidimensional parameters.

Dissemination materials

These materials will be produced in the opening months of the project, in order to have resources for distribution at conferences, meetings, industry briefings, etc. They will focus on the aims and approach of the project, and its expected impact. The newsletters will be produced at M12, M24 and M36, and will primarily describe the progress of the project during the relevant year.

Website industrial section

This section of the NoMaD CoE website will be added to D7.1, and will focus specifically on what NoMaD CoE can offer to the industrial community: what information we will generate, how this can be used, and (critically) how to engage with the NoMaD team and discover how the CoE can address industrial R&D needs.

First 30 conversion layers

The “conversion layers” and compression algorithms for output data will be implemented for the first 30 leading electronic structure codes.

Query algorithms

Algorithms for complex queries. Searches will either combine ground-state properties, molecular-dynamics simulations and/or various excitations as computed for one material or cover one specific property or function across one or more material classes.

Analytics toolkit – final deployment

Updated NoMaD-analytics-toolkit with advanced algorithms and fully worked-out tutorials. This toolkit builds on D4.1 and D4.2. In addition to existing functionality, this deployment includes new methods and optimisation of existing methods. Four possible examples include (a) a feature space which contains non-correlated elementes; (b) a general purpose feature space for materials science; (c) new understanding of the causal relationship between the descriptor and property P; (d) a descriptor to predict solubilities using classical free-energy calculations.

First 40 conversion layers

The “conversion layers” and compression algorithms for output data will be implemented for 40 leading electronic structure codes.

Analytics toolkit – interim deployment

Updated NoMaD-analytics-toolkit with advanced algorithms and fully worked-out tutorials. This toolkit builds on D4.1 and D4.2. In addition their functionality, this deployment includes new methods and optimisation of existing methods. Four possible examples include (a) a feature space which contains non-correlated elementes; (b) a general purpose feture space for materials science; (c) New understanding of the causal relationship between the descriptor and property P; (d) a descriptor to predict solubilities using classical free-energy calculations.

Analytics toolkit – initial deployment

The first deployment of the NoMaD-analytics-toolkit, with working examples of traditional machine-learning algorithms. This will consist of a portfolio of software components, built on Apache Flink or a similar technology, each of which addresses a specific data analytics task.

Code-independent database

The scalable database to host and manage the code-independent data will be created. This consists of an object-relational database (e.g., PostgreSQL) and a distributed file system (e.g. HDFS).

Graphical user interface

Web-based graphical user interface (GUI) of the search engine. The GUI will display the results of the queries in an interactive manner, displaying properties and functions, e.g. in tables and figures and providing links to the underlying data.

Demonstration of the search engine for one material class

Demonstration how a material is characterised by the NoMaD search engine for one selected material class out of metals, inorganic and organic semiconductors, surfaces, interfaces, clusters, molecules, atoms.

Data management plan

This plan outlines what data will be generated by the project; its format and scope; how and where it will be stored, backed up, curated and preserved (where appropriate); any protection or security it requires; how it will be shared in the future in any open data repository; and any conditions for access.

Publications

Identifying consistent statements about numerical data with dispersion-corrected subgroup discovery

Auteurs: Mario Boley, Bryan R. Goldsmith, Luca M. Ghiringhelli, Jilles Vreeken
Publié dans: Data Mining and Knowledge Discovery, Numéro 31/5, 2017, Page(s) 1391-1418, ISSN 1384-5810
Éditeur: Kluwer Academic Publishers
DOI: 10.1007/s10618-017-0520-3

ZnO powders as multi-facet single crystals

Auteurs: Francia Haque, Stéphane Chenot, Francesc Viñes, Francesc Illas, Slavica Stankic, Jacques Jupille
Publié dans: Phys. Chem. Chem. Phys., Numéro 19/16, 2017, Page(s) 10622-10628, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c7cp01635b

Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk

Auteurs: Francesc Viñes, Oriol Lamiel-Garcia, Francesc Illas, Stefan T. Bromley
Publié dans: Nanoscale, Numéro 9/28, 2017, Page(s) 10067-10074, ISSN 2040-3364
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c7nr02818k

Controlling heat and particle currents in nanodevices by quantum observation

Auteurs: Robert Biele, César A. Rodríguez-Rosario, Thomas Frauenheim, Angel Rubio
Publié dans: npj Quantum Materials, Numéro 2/1, 2017, ISSN 2397-4648
Éditeur: Nature
DOI: 10.1038/s41535-017-0043-6

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

Auteurs: Luca M. Ghiringhelli, Christian Carbogno, Sergey Levchenko, Fawzi Mohamed, Georg Huhs, Martin Lüders, Micael Oliveira, Matthias Scheffler
Publié dans: npj Computational Materials, Numéro 3/1, 2017, ISSN 2057-3960
Éditeur: Nature
DOI: 10.1038/s41524-017-0048-5

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO 2 Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations

Auteurs: Oriol Lamiel-Garcia, Kyoung Chul Ko, Jin Yong Lee, Stefan T. Bromley, Francesc Illas
Publié dans: Journal of Chemical Theory and Computation, Numéro 13/4, 2017, Page(s) 1785-1793, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.7b00085

Lattice dynamics calculations based on density-functional perturbation theory in real space

Auteurs: Honghui Shang, Christian Carbogno, Patrick Rinke, Matthias Scheffler
Publié dans: Computer Physics Communications, Numéro 215, 2017, Page(s) 26-46, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/j.cpc.2017.02.001

Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO 2 Nanoparticles

Auteurs: Daeheum Cho, Kyoung Chul Ko, Oriol Lamiel-García, Stefan T. Bromley, Jin Yong Lee, Francesc Illas
Publié dans: Journal of Chemical Theory and Computation, 2016, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.6b00519

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches

Auteurs: Helena Muñoz-Galán, Francesc Viñes, Julian Gebhardt, Andreas Görling, Francesc Illas
Publié dans: Theoretical Chemistry Accounts, Numéro 135/7, 2016, ISSN 1432-881X
Éditeur: Springer Verlag
DOI: 10.1007/s00214-016-1925-6

Highly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO 2 : The Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and Stability

Auteurs: Sergio Posada-Pérez, Pedro J. Ramírez, Jaime Evans, Francesc Viñes, Ping Liu, Francesc Illas, José A. Rodriguez
Publié dans: Journal of the American Chemical Society, Numéro 138/26, 2016, Page(s) 8269-8278, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/jacs.6b04529

Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches

Auteurs: Daniel Reta, Ibério de P. R. Moreira, Francesc Illas
Publié dans: Journal of Chemical Theory and Computation, Numéro 12/7, 2016, Page(s) 3228-3235, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.6b00413

Insightful classification of crystal structures using deep learning

Auteurs: Angelo Ziletti, Devinder Kumar, Matthias Scheffler, Luca M. Ghiringhelli
Publié dans: Nature Communications, Numéro 9/1, 2018, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-018-05169-6

Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry

Auteurs: Matthias Rupp, O. Anatole von Lilienfeld, Kieron Burke
Publié dans: The Journal of Chemical Physics, Numéro 148/24, 2018, Page(s) 241401, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.5043213

The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals

Auteurs: Haastrup, Sten; Strange, Mikkel; Pandey, Mohnish; Deilmann, Thorsten; Schmidt, Per S.; Hinsche, Nicki F.; Gjerding, Morten N.; Torelli, Daniele; Larsen, Peter M.; Riis-Jensen, Anders C.; Gath, Jakob; Jacobsen, Karsten W.; Mortensen, Jens Jørgen; Olsen, Thomas; Thygesen, Kristian S.
Publié dans: 2D Materials, Numéro 4, 2018, ISSN 2053-1583
Éditeur: Institute of Physics Publishing (IOP)

Role of intraband transitions in photocarrier generation

Auteurs: Shunsuke A. Sato, Matteo Lucchini, Mikhail Volkov, Fabian Schlaepfer, Lukas Gallmann, Ursula Keller, Angel Rubio
Publié dans: Physical Review B, Numéro 98/3, 2018, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/PhysRevB.98.035202

Ultrafast Modification of Hubbard U in a Strongly Correlated Material: Ab initio High-Harmonic Generation in NiO

Auteurs: Nicolas Tancogne-Dejean, Michael A. Sentef, Angel Rubio
Publié dans: Physical Review Letters, Numéro 121/9, 2018, ISSN 0031-9007
Éditeur: American Physical Society
DOI: 10.1103/PhysRevLett.121.097402

Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT

Auteurs: Johanna I. Fuks, Lionel Lacombe, Søren E. B. Nielsen, Neepa T. Maitra
Publié dans: Physical Chemistry Chemical Physics, Numéro 20/41, 2018, Page(s) 26145-26160, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C8CP03957G

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

Auteurs: Runhai Ouyang, Stefano Curtarolo, Emre Ahmetcik, Matthias Scheffler, Luca M. Ghiringhelli
Publié dans: Physical Review Materials, Numéro 2/8, 2018, ISSN 2475-9953
Éditeur: American Physical Society
DOI: 10.1103/PhysRevMaterials.2.083802

Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries

Auteurs: H. Lambert, Adam Fekete, J.R. Kermode, A. De Vita
Publié dans: Computer Physics Communications, Numéro 232, 2018, Page(s) 256-263, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/j.cpc.2018.04.029

Kinetic-Energy Density-Functional Theory on a Lattice

Auteurs: Iris Theophilou, Florian Buchholz, F. G. Eich, Michael Ruggenthaler, Angel Rubio
Publié dans: Journal of Chemical Theory and Computation, Numéro 14/8, 2018, Page(s) 4072-4087, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.8b00292

Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commutator Free Magnus Methods

Auteurs: Adrián Gómez Pueyo, Miguel A. L. Marques, Angel Rubio, Alberto Castro
Publié dans: Journal of Chemical Theory and Computation, Numéro 14/6, 2018, Page(s) 3040-3052, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.8b00197

All-optical nonequilibrium pathway to stabilizing magnetic Weyl semimetals in pyrochlore iridates

Auteurs: Topp, Gabriel E.; Tancogne-Dejean, Nicolas; Kemper, Alexander F.; Rubio, Angel; Sentef, Michael A.
Publié dans: Nature Communications, Numéro 1, 2018, ISSN 2041-1723
Éditeur: Nature Publishing Group

Phonon-driven spin-Floquet magneto-valleytronics in MoS2

Auteurs: Dongbin Shin, Hannes Hübener, Umberto De Giovannini, Hosub Jin, Angel Rubio, Noejung Park
Publié dans: Nature Communications, Numéro 9/1, 2018, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-018-02918-5

Efficient nonparametric n -body force fields from machine learning

Auteurs: Aldo Glielmo, Claudio Zeni, Alessandro De Vita
Publié dans: Physical Review B, Numéro 97/18, 2018, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/PhysRevB.97.184307

Microhartree precision in density functional theory calculations

Auteurs: Andris Gulans, Anton Kozhevnikov, Claudia Draxl
Publié dans: Physical Review B, Numéro 97/16, 2018, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/PhysRevB.97.161105

Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

Auteurs: Schmidt, Per Simmendefeldt; Thygesen, Kristian Sommer
Publié dans: Journal of Physical Chemistry C, Numéro 1, 2018, ISSN 1932-7455
Éditeur: American Chemical Society

Light-matter interactions via the exact factorization approach

Auteurs: Norah M. Hoffmann, Heiko Appel, Angel Rubio, Neepa T. Maitra
Publié dans: The European Physical Journal B, Numéro 91/8, 2018, ISSN 1434-6028
Éditeur: Springer Verlag
DOI: 10.1140/epjb/e2018-90177-6

Cavity Born–Oppenheimer Approximation for Correlated Electron–Nuclear-Photon Systems

Auteurs: Johannes Flick, Heiko Appel, Michael Ruggenthaler, Angel Rubio
Publié dans: Journal of Chemical Theory and Computation, Numéro 13/4, 2017, Page(s) 1616-1625, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.6b01126

Exact functionals for correlated electron–photon systems

Auteurs: Tanja Dimitrov, Johannes Flick, Michael Ruggenthaler, Angel Rubio
Publié dans: New Journal of Physics, Numéro 19/11, 2017, Page(s) 113036, ISSN 1367-2630
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1367-2630/aa8f09

Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

Auteurs: Shunsuke A. Sato, Aaron Kelly, Angel Rubio
Publié dans: Physical Review B, Numéro 97/13, 2018, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/PhysRevB.97.134308

All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT

Auteurs: Honghui Shang, Nathaniel Raimbault, Patrick Rinke, Matthias Scheffler, Mariana Rossi, Christian Carbogno
Publié dans: New Journal of Physics, Numéro 20/7, 2018, Page(s) 073040, ISSN 1367-2630
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1367-2630/aace6d

First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory

Auteurs: Shunsuke A. Sato, Hannes Hübener, Angel Rubio, Umberto De Giovannini
Publié dans: The European Physical Journal B, Numéro 91/6, 2018, ISSN 1434-6028
Éditeur: Springer Verlag
DOI: 10.1140/epjb/e2018-90108-7

Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

Auteurs: Johannes Flick, Christian Schäfer, Michael Ruggenthaler, Heiko Appel, Angel Rubio
Publié dans: ACS Photonics, Numéro 5/3, 2017, Page(s) 992-1005, ISSN 2330-4022
Éditeur: American Chemical Society
DOI: 10.1021/acsphotonics.7b01279

Building machine learning force fields for nanoclusters

Auteurs: Claudio Zeni, Kevin Rossi, Aldo Glielmo, Ádám Fekete, Nicola Gaston, Francesca Baletto, Alessandro De Vita
Publié dans: The Journal of Chemical Physics, Numéro 148/24, 2018, Page(s) 241739, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.5024558

Machine learning unifies the modeling of materials and molecules

Auteurs: Albert P. Bartók, Sandip De, Carl Poelking, Noam Bernstein, James R. Kermode, Gábor Csányi, Michele Ceriotti
Publié dans: Science Advances, Numéro 3/12, 2017, Page(s) e1701816, ISSN 2375-2548
Éditeur: American Association for the Advancement of Science.
DOI: 10.1126/sciadv.1701816

Strongly bound excitons in anatase TiO2 single crystals and nanoparticles

Auteurs: E. Baldini, L. Chiodo, A. Dominguez, M. Palummo, S. Moser, M. Yazdi-Rizi, G. Auböck, B.P.P. Mallett, H. Berger, A. Magrez, C. Bernhard, M. Grioni, A. Rubio, M. Chergui
Publié dans: Nature Communications, Numéro 8/1, 2017, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-017-00016-6

Layered van der Waals crystals with hyperbolic light dispersion

Auteurs: M. N. Gjerding, R. Petersen, T. G. Pedersen, N. A. Mortensen, K. S. Thygesen
Publié dans: Nature Communications, Numéro 8/1, 2017, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-017-00412-y

libvdwxc: a library for exchange–correlation functionals in the vdW-DF family

Auteurs: Ask Hjorth Larsen, Mikael Kuisma, Joakim Löfgren, Yann Pouillon, Paul Erhart, Per Hyldgaard
Publié dans: Modelling and Simulation in Materials Science and Engineering, Numéro 25/6, 2017, Page(s) 065004, ISSN 0965-0393
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1361-651X/aa7320

Local Atomic Arrangements and Band Structure of Boron Carbide

Auteurs: Karsten Rasim, Reiner Ramlau, Andreas Leithe-Jasper, Takao Mori, Ulrich Burkhardt, Horst Borrmann, Walter Schnelle, Christian Carbogno, Matthias Scheffler, Yuri Grin
Publié dans: Angewandte Chemie International Edition, Numéro 57/21, 2018, Page(s) 6130-6135, ISSN 1433-7851
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201800804

Reliable and computationally affordable prediction of the energy gap of (TiO 2 ) n (10 ≤ n ≤ 563) nanoparticles from density functional theory

Auteurs: Ángel Morales-García, Rosendo Valero, Francesc Illas
Publié dans: Physical Chemistry Chemical Physics, Numéro 20/28, 2018, Page(s) 18907-18911, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c8cp03582b

Understanding W Doping in Wurtzite ZnO

Auteurs: Francesc Viñes, Ana Iglesias-Juez, Marcos Fernández-García, Francesc Illas
Publié dans: The Journal of Physical Chemistry C, Numéro 122/33, 2018, Page(s) 19082-19089, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.8b06881

Robustness of surface activity electronic structure-based descriptors of transition metals

Auteurs: Lorena Vega, Biel Martínez, Francesc Viñes, Francesc Illas
Publié dans: Physical Chemistry Chemical Physics, Numéro 20/31, 2018, Page(s) 20548-20554, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C8CP03356K

Diversity of Adsorbed Hydrogen on the TiC (001) Surface at High Coverages

Auteurs: Juan José Piñero, Pedro J Ramirez, Stefan T. Bromley, Francesc Illas, Francesc Viñes, Jose A. Rodriguez
Publié dans: The Journal of Physical Chemistry C, 2018, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.8b07340

Two-dimensional nitrides as highly efficient potential candidates for CO 2 capture and activation

Auteurs: Raul Morales-Salvador, Ángel Morales-García, Francesc Viñes, Francesc Illas
Publié dans: Physical Chemistry Chemical Physics, Numéro 20/25, 2018, Page(s) 17117-17124, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C8CP02746C

Tuning transition metal carbide activity by surface metal alloying: a case study on CO 2 capture and activation

Auteurs: Martí López, Luke Broderick, John J. Carey, Francesc Viñes, Michael Nolan, Francesc Illas
Publié dans: Physical Chemistry Chemical Physics, Numéro 20/34, 2018, Page(s) 22179-22186, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C8CP03648A

New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides

Auteurs: Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith, Runhai Ouyang, Charles B. Musgrave, Luca M. Ghiringhelli, and Matthias Scheffler
Publié dans: Sci Adv, 2018, ISSN 2375-2548
Éditeur: AAAS

Reproducibility in density functional theory calculations of solids

Auteurs: K. Lejaeghere, G. Bihlmayer, T. Bjorkman, P. Blaha, S. Blugel, V. Blum, D. Caliste, I. E. Castelli, S. J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J. K. Dewhurst, I. Di Marco, C. Draxl, M. Du ak, O. Eriksson, J. A. Flores-Livas, K. F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Granas, E. K. U. Gross, A. Gulans, F. Gygi, D. R. Hamann, P. J. Hasnip, N. A
Publié dans: Science, Numéro 351/6280, 2016, Page(s) aad3000-aad3000, ISSN 0036-8075
Éditeur: American Association for the Advancement of Science
DOI: 10.1126/science.aad3000

Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals

Auteurs: Francesc Viñes, Francesc Illas
Publié dans: Journal of Computational Chemistry, Numéro 38/8, 2017, Page(s) 523-529, ISSN 0192-8651
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/jcc.24705

Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion

Auteurs: Patanachai Janthon, Francesc Viñes, Jakkapan Sirijaraensre, Jumras Limtrakul, Francesc Illas
Publié dans: The Journal of Physical Chemistry C, Numéro 121/7, 2017, Page(s) 3970-3977, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.7b00365

Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba 8 Al x Si 46– x and Sr 8 Al x Si

Auteurs: Maria Troppenz, Santiago Rigamonti, Claudia Draxl
Publié dans: Chemistry of Materials, Numéro 29/6, 2017, Page(s) 2414-2424, ISSN 0897-4756
Éditeur: American Chemical Society
DOI: 10.1021/acs.chemmater.6b05027

Matildite versus schapbachite: First-principles investigation of the origin of photoactivity in AgBi S 2

Auteurs: Francesc Viñes, María Bernechea, Gerasimos Konstantatos, Francesc Illas
Publié dans: Physical Review B, Numéro 94/23, 2016, ISSN 2469-9950
Éditeur: American Physical Society Journals
DOI: 10.1103/PhysRevB.94.235203

Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

Auteurs: Christian Carbogno, Rampi Ramprasad, Matthias Scheffler
Publié dans: Physical Review Letters, Numéro 118/17, 2017, Page(s) 175901, ISSN 0031-9007
Éditeur: American Physical Society
DOI: 10.1103/PhysRevLett.118.175901

Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides

Auteurs: Francesc Viñes, Oriol Lamiel-García, Kyoung Chul Ko, Jin Yong Lee, Francesc Illas
Publié dans: Journal of Computational Chemistry, Numéro 38/11, 2017, Page(s) 781-789, ISSN 0192-8651
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/jcc.24744

Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP

Auteurs: Noèlia Pueyo Bellafont, Francesc Viñes, Wolfgang Hieringer, Francesc Illas
Publié dans: Journal of Computational Chemistry, Numéro 38/8, 2017, Page(s) 518-522, ISSN 0192-8651
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/jcc.24704

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals

Auteurs: Oriol Lamiel-Garcia, Andi Cuko, Monica Calatayud, Francesc Illas, Stefan T. Bromley
Publié dans: Nanoscale, Numéro 9/3, 2017, Page(s) 1049-1058, ISSN 2040-3364
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C6NR05788H

Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo2C and cubic δ-MoC (001) surfaces

Auteurs: Sergio Posada-Pérez, Francesc Viñes, Rosendo Valero, José A. Rodriguez, Francesc Illas
Publié dans: Surface Science, Numéro 656, 2017, Page(s) 24-32, ISSN 0039-6028
Éditeur: Elsevier BV
DOI: 10.1016/j.susc.2016.10.001

Mixture of Clustered Bayesian Neural Networks for Modeling Friction Processes at the Nanoscale

Auteurs: Martha A. Zaidan, Filippo F. Canova, Lasse Laurson, Adam S. Foster
Publié dans: Journal of Chemical Theory and Computation, Numéro 13/1, 2017, Page(s) 3-8, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.6b00830

Uncovering structure-property relationships of materials by subgroup discovery

Auteurs: Bryan R Goldsmith, Mario Boley, Jilles Vreeken, Matthias Scheffler, Luca M Ghiringhelli
Publié dans: New Journal of Physics, Numéro 19/1, 2017, Page(s) 013031, ISSN 1367-2630
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1367-2630/aa57c2

Learning physical descriptors for materials science by compressed sensing

Auteurs: Luca M Ghiringhelli, Jan Vybiral, Emre Ahmetcik, Runhai Ouyang, Sergey V Levchenko, Claudia Draxl, Matthias Scheffler
Publié dans: New Journal of Physics, Numéro 19/2, 2017, Page(s) 023017, ISSN 1367-2630
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1367-2630/aa57bf

Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach

Auteurs: Andi Cuko, Antoni Macià, Monica Calatayud, Stefan T. Bromley
Publié dans: Computational and Theoretical Chemistry, Numéro 1102, 2017, Page(s) 38-43, ISSN 2210-271X
Éditeur: Elsevier BV
DOI: 10.1016/j.comptc.2016.12.030

Single oxygen vacancies of (TiO 2 ) 35 as a prototype reduced nanoparticle: implication for photocatalytic activity

Auteurs: Sunkyung Kim, Kyoung Chul Ko, Jin Yong Lee, Francesc Illas
Publié dans: Phys. Chem. Chem. Phys., Numéro 18/34, 2016, Page(s) 23755-23762, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C6CP04515D

Band structure engineered layered metals for low-loss plasmonics

Auteurs: Morten N. Gjerding, Mohnish Pandey, Kristian S. Thygesen
Publié dans: Nature Communications, Numéro 8, 2017, Page(s) 15133, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/ncomms15133

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO 2 polymorphs

Auteurs: Kyoung Chul Ko, Oriol Lamiel-García, Jin Yong Lee, Francesc Illas
Publié dans: Phys. Chem. Chem. Phys., Numéro 18/17, 2016, Page(s) 12357-12367, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C6CP00912C

Comparing the catalytic activity of the water gas shift reaction on Cu(3 2 1) and Cu(1 1 1) surfaces: Step sites do not always enhance the overall reactivity

Auteurs: Hèctor Prats, Pablo Gamallo, Francesc Illas, Ramón Sayós
Publié dans: Journal of Catalysis, Numéro 342, 2016, Page(s) 75-83, ISSN 0021-9517
Éditeur: Academic Press
DOI: 10.1016/j.jcat.2016.07.013

Making the most of materials computations

Auteurs: K. S. Thygesen, K. W. Jacobsen
Publié dans: Science, Numéro 354/6309, 2016, Page(s) 180-181, ISSN 0036-8075
Éditeur: American Association for the Advancement of Science
DOI: 10.1126/science.aah4776

Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking

Auteurs: Amrita Bhattacharya, Christian Carbogno, Bodo Böhme, Michael Baitinger, Yuri Grin, Matthias Scheffler
Publié dans: Physical Review Letters, Numéro 118/23, 2017, ISSN 0031-9007
Éditeur: American Physical Society
DOI: 10.1103/PhysRevLett.118.236401

Accurate interatomic force fields via machine learning with covariant kernels

Auteurs: Aldo Glielmo, Peter Sollich, Alessandro De Vita
Publié dans: Physical Review B, Numéro 95/21, 2017, Page(s) 214302, ISSN 2469-9950
Éditeur: American Physical Socoety
DOI: 10.1103/PhysRevB.95.214302

Effective and Highly Selective CO Generation from CO 2 Using a Polycrystalline α-Mo 2 C Catalyst

Auteurs: Xianyun Liu, Christian Kunkel, Pilar Ramírez de la Piscina, Narcís Homs, Francesc Viñes, Francesc Illas
Publié dans: ACS Catalysis, Numéro 7/7, 2017, Page(s) 4323-4335, ISSN 2155-5435
Éditeur: American Chemical Society
DOI: 10.1021/acscatal.7b00735

Towards a Common Format for Computational Material Science Data

Auteurs: Ghiringhelli, Luca M.; Carbogno, Christian; Levchenko, Sergey; Mohamed, Fawzi; Huhs, Georg; Lueders, Martin; Oliveira, Micael; Scheffler, Matthias
Publié dans: Numéro 4, 2016
Éditeur: Psi-k

Open data settled in materials theory

Auteurs: Draxl, Claudia; Illas, Francesc; Scheffler, Matthias
Publié dans: Nature, 2017, ISSN 1476-4687
Éditeur: Springer Nature

Virtual Reality Toolset for Material Science: NOMAD VR Tools

Auteurs: Rub?n Jes?s Garc?a-Hern?ndez, Dieter Kranzlm?ller
Publié dans: 4th International Conference on Augmented Reality, Virtual Reality and Computer Graphics, 2017, Page(s) 309-319
Éditeur: Springer International Publishing
DOI: 10.1007/978-3-319-60922-5_25

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