CORDIS bietet Links zu öffentlichen Ergebnissen und Veröffentlichungen von HORIZONT-Projekten.
Links zu Ergebnissen und Veröffentlichungen von RP7-Projekten sowie Links zu einigen Typen spezifischer Ergebnisse wie Datensätzen und Software werden dynamisch von OpenAIRE abgerufen.
Leistungen
Report on (a) the generation and updating of Wiki-like pages describing E-CAM’s activities in a language appropriate to the general public; and, (b) E-CAM newsletters; published in previous 4 quarters.
E-CAM software Porting porting and Benchmarking benchmarking Data data IVUpdate on E-CAM software porting and benchmarking data III.
ESDW guidelines and programme IVUpdated guidelines for format, content and coding styles in the ESWD, and programme for year 4. Drafted jointly by CH, JUELICH, ICHEC and NUID UCD. Includes updated advanced on-line training modules on use of a structured Wiki-like page, basic parallel programming, scripting tools, use of version control tools.
E-CAM Public Wiki-like pages and newsletters VReport on (a) the generation and updating of Wiki-like pages describing E-CAM’s activities in a language appropriate to the general public; and, (b) E-CAM newsletters; published in previous 3 quarters.
ESDW guidelines and programme IIIUpdated guidelines for format, content and coding styles in the ESWD, and programme for year 3. Drafted jointly by CH, JUELICH, ICHEC and NUID UCD. Includes updated on-line training modules on use of a structured Wiki-like page, basic parallel programming, scripting tools, use of version control tools..
Identification/selection of E-CAM MD codes for developmentIt will contain a review of software and algorithms in the area of classical MD and a list of new software to be developed at E-CAM.
E-CAM software porting and benchmarking data IJoint technical report on results of (a) porting and optimisation of at least 8 new modules related to those developed in the ESDWs to massively parallel machine (STFC); and (b) benchmarking and scaling of at least 8 new modules related to those developed in the ESDWs on a variety of architectures (Juelich).
Identification/selection of E-CAM meso and multi-scale modelling codes for developmentSpecial report on the state of the art methods and algorithms, including: use of neural networks for force calculation and structure recognition; kinetic Monte Carlo calculations and the interface with computational fluid dynamics and electronic structure calculations; charge and polarization in dissipative dynamics calculations; statistical mechanics of Hamiltonian adaptive resolution simulations; hybrid kinetic schemes for modeling complex fluidsIt will also contain a review of software in this area and a list of new modules to be developed by E-CAM.
E-CAM software porting and benchmarking data IIE-CAM software porting and benchmarking data I.
ESDW guidelines and programme VUpdated guidelines for format, content and coding styles in the ESWD, and programme for year 5. Drafted jointly by CH, JUELICH, ICHEC and NUID UCD. Updated advanced on-line training modules on use of a structured Wiki-like page, basic parallel programming, scripting tools, use of version control tools.
Hardware developments VUpdate on hardware developments IV.
Hardware developments IIIUpdate on hardware developments II.
E-CAM software porting and benchmarking data IIIE-CAM software platform I
On-line publication of the E-CAM web-platform. The platform will include: (a) the E-CAM library of software modules and interfaces; (b) end users portal (to access E-CAM’s resources, make requests for software developments, register for events); (c) web infrastructure for teaching tools.
ESDW guidelines and programme IGuidelines for format, content and coding styles in the ESWD, and programme for year 1. Drafted jointly by CH, JUELICH, ICHEC and NUID UCD. Includes 4-8 advanced on-line training modules on use of a structured Wiki-like page, basic parallel programming, scripting tools, use of version control tools.
E-CAM software porting and benchmarking data VUpdate on E-CAM software porting and benchmarking data IV.
E-CAM Public Wiki-like pages and newsletters IIE- CAM Public Wiki-like pages and newsletters II
E-CAM Public Wiki-like pages and newsletters IReport on (a) the generation and updating of Wiki-like pages describing E-CAM’s activities in a language appropriate to the general public; and, (b) E-CAM newsletters; published in previous 4 quarters.
ESDW guidelines and programme IIUpdated guidelines for format, content and coding styles in the ESWD, and programme for year 2. Drafted jointly by CH, JUELICH, ICHEC and NUID UCD. Includes updated on-line training modules on use of a structured Wiki-like page, basic parallel programming, scripting tools, use of version control tools.
Hardware developments IVUpdate on hardware developments III.
Identification/selection of E-CAM electronic structure codes for developmentSpecial report on the state of the art codes and methods in Quantum Monte Carlo and Density Functional Theory (DFT) and beyond DFT methods. It will contain a review of the basic features that the majority of these codes have in common with a view to modularisation. It will also contain a review of software in this area and a list of new modules to be developed by E-CAM.
E-CAM Public Wiki-like pages and newsletters IVReport on (a) the generation and updating of Wiki-like pages describing E-CAM’s activities in a language appropriate to the general public; and, (b) E-CAM newsletters; published in previous 4 quarters.
Hardware developments IJoint report by STFC FR-IDF, and ICHEC on: (a) Report on hardware developments that will affect the scientific areas of interest to E-CAM and detailed feedback to the project software developers (STFC); (b) discussion of project software needs with hardware and software vendors, completion of survey of what is already available for particular hardware platforms (FR-IDF); and, detailed output from direct face-to-face session between the project end-users, developers and hardware vendors (ICHEC).
Identification/selection of E-CAM quantum dynamics codes for developmentSpecial report on the state of the art algorithms and efficient methods and interfaces for coupling electronic structure and quantum dynamical calculations. A list of new modules to be developed by E-CAM will also be provided.
Hardware developments IIUpdate on Hardware developments I.
ESDW technical software guidelines IGuidelines for technical development of the software modules and the general E-CAM software architecture.
9 software modules delivered to the E-CAM repository in the area of Electronic Structure responding to requests of users, and their documentation.
Quantum dynamics E-CAM modules III6 software modules delivered to the E-CAM repository in the area of Quantum Dynamics based on users requests and their documentation.
Classical MD E-CAM modules VFinal Software modules delivered to the E-CAM repository in the area of Classical Molecular Dynamics responding to requests of users, and their documentation.
Meso and multi-scale modelling E-CAM modules IV9 Software modules delivered to the E-CAM repository in the area of Meso and Multi-Scale Modelling responding to requests of users, and their documentation.
E-CAM software platform IIUpdate on E-CAM software tools and platforms jointly by CH and Juelich.
E-CAM software platform IIIUpdate on E-CAM software tools and platforms jointly by CH and Juelich.
Classical MD E-CAM modules II9 software modules delivered to the E-CAM repository in the area of statistical and machine learning tools for the analysis of rare events, and their documentation.
Electronic structure E-CAM modules VFinal software modules delivered to the E-CAM repository in the area of Electronic Structure responding to requests of users, and their documentation.
Meso and Multimulti-scale modelling E-CAM modules II9 software modules delivered to the E-CAM repository in the area of meso and multi-scale modelling, based on user requests and their documentation.
Quantum Dynamics dynamics E-CAM modules VFinal software modules delivered to the E-CAM library in the area of Quantum Dynamics based on users requests and their documentation.
Electronic structure E-CAM modules II9 software modules delivered to the E-CAM repository in the area of Wannier90 and electron phonon Wannier calculations.
Classical MD E-CAM modules III9 software modules delivered to the E-CAM repository in the area of classical molecular dynamics responding to requests of users, and their documentation.
Meso and multi-scale modelling E-CAM modules VFinal Software modules delivered to the E-CAM repository in the area of meso and mulit-scale modelling responding to requests of users, and their documentation.
Classical MD E-CAM modules IV9 software modules delivered to the E-CAM repository in the area of Classical Molecular Dynamics responding to requests of users, and their documentation.
E-CAM software platform IVUpdate on E-CAM software tools and platforms jointly by CH and Juelich.
E-CAM software platform VUpdate on E-CAM software tools and platforms jointly by CH and Juelich.
Meso and multi-scale modelling E-CAM modules I9 software modules delivered to the E-CAM repository in the area of meso and multi-scale modelling, and their documentation.
Classical MD E-CAM modules I9 software modules in classical Molecular Dynamics delivered to the E-CAM repository in the area of trajectory sampling, thermodynamics and kinetics of rare events, and their documentation.
Meso and multi-scale modelling E-CAM modules III9 software modules delivered to the E-CAM repository in the area of meso and multi-scale modelling, based on user requests and their documentation.
Quantum dynamics E-CAM modules IV6 software modules delivered to the ECAM repository in the area of Quantum Dynamics based on users requests and their documentation
Electronic structure E-CAM modules I9 Software modules delivered to the E-CAM library in electronic structure including solvers for localised orbitals, for computing on a grid and solvers, and for transport, and their documentation.
Quantum dynamics E-CAM modules II6 software modules delivered to the E-CAM repository in the area of quantum dynamics based on user requests and their documentation.
Electronic structure E-CAM modules IV9 Software modules delivered to the E-CAM repository in the area of Electronic Structure responding to requests of users, and their documentation.
Quantum dynamics ECAM modules I6 software modules delivered to the E-CAM repository in the areas of: (1) approximate methods for computing quantum time correlation functions; (2) exact integrators for the Schroedinger equation; (3) model potentials of increasing complexity for benchmarking
E-CAM software development toolsOn-line deployment of centralized tools for software development, documentation and maintenance. These will include tools for automatic extraction of software documentation, bug tracking, version control, low-level software (e.g. memory handling).
The Project Administrator will develop a Data Management Plan (DMP) with all the participants. It will describe in detail how reports and data are handled. The plan will be approved and owned by the Executive Management Team. The plan, that outlines the practices for collecting, organizing, backing-up, and storing the data, will be updated regularly throughout the project. Within this task the data management plan for the Pilot on Open Research Data will be defined and delivered. It will outline how the data, including associated metadata, needed to validate the results presented in scientific publications will be made available openly.
Veröffentlichungen
Autoren:
Jocelyne Vreede, Alberto Pérez de Alba Ortíz, Peter G Bolhuis, David W H Swenson
Veröffentlicht in:
Nucleic Acids Research, Ausgabe 47/21, 2019, Seite(n) 11069-11076, ISSN 0305-1048
Herausgeber:
Oxford University Press
DOI:
10.1093/nar/gkz837
Autoren:
Vitaly Gorelov, David M. Ceperley, Markus Holzmann, Carlo Pierleoni
Veröffentlicht in:
The Journal of Chemical Physics, Ausgabe 153/23, 2020, Seite(n) 234117, ISSN 0021-9606
Herausgeber:
American Institute of Physics
DOI:
10.1063/5.0031843
Autoren:
G. J. Agur Sevink, Jozef Adam Liwo, Pietro Asinari, Donal MacKernan, Giuseppe Milano, Ignacio Pagonabarraga
Veröffentlicht in:
The Journal of Chemical Physics, Ausgabe 153/10, 2020, Seite(n) 100901, ISSN 0021-9606
Herausgeber:
American Institute of Physics
DOI:
10.1063/5.0019773
Autoren:
Hartl, Benedikt; Hübl, Maximilian; Kahl, Gerhard; Zöttl, Andreas
Veröffentlicht in:
PNAS, Ausgabe 55, 2021, Seite(n) in press, ISSN 1091-6490
Herausgeber:
National academy of sciences
DOI:
10.1073/pnas.2019683118
Autoren:
Ruggero Lot, Franco Pellegrini, Yusuf Shaidu, Emine Küçükbenli
Veröffentlicht in:
Computer Physics Communications, Ausgabe 256, 2020, Seite(n) 107402, ISSN 0010-4655
Herausgeber:
Elsevier BV
DOI:
10.1016/j.cpc.2020.107402
Autoren:
J. W. S. McCullough, R. A. Richardson, A. Patronis, R. Halver, R. Marshall, M. Ruefenacht, B. J. N. Wylie, T. Odaker, M. Wiedemann, B. Lloyd, E. Neufeld, G. Sutmann, A. Skjellum, D. Kranzlmüller, P. V. Coveney
Veröffentlicht in:
Interface Focus, Ausgabe 11/1, 2021, Seite(n) 20190119, ISSN 2042-8898
Herausgeber:
Royal Society Publishing
DOI:
10.1098/rsfs.2019.0119
Autoren:
Benedikt Hartl, Shubham Sharma, Oliver Brügner, Stijn F. L. Mertens, Michael Walter, Gerhard Kahl
Veröffentlicht in:
Journal of Chemical Theory and Computation, Ausgabe 16/8, 2020, Seite(n) 5227-5243, ISSN 1549-9618
Herausgeber:
American Chemical Society
DOI:
10.1021/acs.jctc.9b01251
Autoren:
Thomas Heinemann, Moritz Antlanger, Martial Mazars, Sabine H. L. Klapp, Gerhard Kahl
Veröffentlicht in:
The Journal of Chemical Physics, Ausgabe 144/7, 2016, Seite(n) 074504, ISSN 0021-9606
Herausgeber:
American Institute of Physics
DOI:
10.1063/1.4941585
Autoren:
D. López-Durán, Etienne Plésiat, Michal Krompiec, Emilio Artacho
Veröffentlicht in:
PLOS ONE, Ausgabe 15/6, 2020, Seite(n) e0234115, ISSN 1932-6203
Herausgeber:
Public Library of Science
DOI:
10.1371/journal.pone.0234115
Autoren:
Thomas Plé, Simon Huppert, Fabio Finocchi, Philippe Depondt, Sara Bonella
Veröffentlicht in:
The Journal of Chemical Physics, Ausgabe 151/11, 2019, Seite(n) 114114, ISSN 0021-9606
Herausgeber:
American Institute of Physics
DOI:
10.1063/1.5099246
Autoren:
Martin Peter Bircher, Andreas Singraber, Christoph Dellago
Veröffentlicht in:
Machine Learning: Science and Technology, 2021, ISSN 2632-2153
Herausgeber:
IOP Publishing Ltd
DOI:
10.1088/2632-2153/abf817
Autoren:
Jony Castagna, Xiaohu Guo, Michael Seaton, Alan O’Cais
Veröffentlicht in:
Computer Physics Communications, Ausgabe 251, 2020, Seite(n) 107159, ISSN 0010-4655
Herausgeber:
Elsevier BV
DOI:
10.1016/j.cpc.2020.107159
Autoren:
Etienne Mangaud, Simon Huppert, Thomas Plé, Philippe Depondt, Sara Bonella, Fabio Finocchi
Veröffentlicht in:
Journal of Chemical Theory and Computation, Ausgabe 15/5, 2019, Seite(n) 2863-2880, ISSN 1549-9618
Herausgeber:
American Chemical Society
DOI:
10.1021/acs.jctc.8b01164
Autoren:
Sara Bonella, Alessandro Coretti, Rodolphe Vuilleumier, Giovanni Ciccotti
Veröffentlicht in:
Physical Chemistry Chemical Physics, Ausgabe 22/19, 2020, Seite(n) 10775-10785, ISSN 1463-9076
Herausgeber:
Royal Society of Chemistry
DOI:
10.1039/d0cp00163e
Autoren:
Lea M. Ibele, Basile F. E. Curchod
Veröffentlicht in:
Physical Chemistry Chemical Physics, Ausgabe 22/27, 2020, Seite(n) 15183-15196, ISSN 1463-9076
Herausgeber:
Royal Society of Chemistry
DOI:
10.1039/d0cp01353f
Autoren:
Yusuf Shaidu, Emine Küçükbenli, Ruggero Lot, Franco Pellegrini, Efthimios Kaxiras, Stefano de Gironcoli
Veröffentlicht in:
npj Computational Materials, Ausgabe 7/1, 2021, ISSN 2057-3960
Herausgeber:
Nature publishing group
DOI:
10.1038/s41524-021-00508-6
Autoren:
Moritz Antlanger, Gerhard Kahl, Martial Mazars, Ladislav Šamaj, Emmanuel Trizac
Veröffentlicht in:
Physical Review Letters, Ausgabe 117/11, 2016, ISSN 0031-9007
Herausgeber:
American Physical Society
DOI:
10.1103/physrevlett.117.118002
Autoren:
B. Shadrack Jabes, C. Krekeler, R. Klein, L. Delle Site
Veröffentlicht in:
The Journal of Chemical Physics, Ausgabe 148/19, 2018, Seite(n) 193804, ISSN 0021-9606
Herausgeber:
American Institute of Physics
DOI:
10.1063/1.5009066
Autoren:
Arthur C. Newton, Ramses Kools, David W. H. Swenson, Peter G. Bolhuis
Veröffentlicht in:
The Journal of Chemical Physics, Ausgabe 147/15, 2017, Seite(n) 155101, ISSN 0021-9606
Herausgeber:
American Institute of Physics
DOI:
10.1063/1.5006485
Autoren:
Francesco Fracchia, Gianluca Del Frate, Giordano Mancini, Walter Rocchia, Vincenzo Barone
Veröffentlicht in:
Journal of Chemical Theory and Computation, Ausgabe 14/1, 2017, Seite(n) 255-273, ISSN 1549-9618
Herausgeber:
American Chemical Society
DOI:
10.1021/acs.jctc.7b00779
Autoren:
Craig L. Bull, Giles Flowitt-Hill, Stefano de Gironcoli, Emine Küçükbenli, Simon Parsons, Cong Huy Pham, Helen Y. Playford, Matthew G. Tucker
Veröffentlicht in:
IUCrJ, Ausgabe 4/5, 2017, Seite(n) 569-574, ISSN 2052-2525
Herausgeber:
International Union of Crystallography (IUCr)
DOI:
10.1107/S205225251701096X
Autoren:
Fernando Luís Barroso da Silva, Donal MacKernan
Veröffentlicht in:
Journal of Chemical Theory and Computation, Ausgabe 13/6, 2017, Seite(n) 2915-2929, ISSN 1549-9618
Herausgeber:
American Chemical Society
DOI:
10.1021/acs.jctc.6b01114
Autoren:
B. Shadrack Jabes and Christian Krekeler
Veröffentlicht in:
Computation, Ausgabe 6/1, 2018, Seite(n) 23, ISSN 2079-3197
Herausgeber:
MDPI
DOI:
10.3390/computation6010023
Autoren:
Yan Pan, Xiaoying Dai, Stefano de Gironcoli, Xin-Gao Gong, Gian-Marco Rignanese, Aihui Zhou
Veröffentlicht in:
Journal of Computational Physics, Ausgabe 348, 2017, Seite(n) 482-492, ISSN 0021-9991
Herausgeber:
Academic Press
DOI:
10.1016/j.jcp.2017.07.033
Autoren:
Christian Krekeler, Luigi Delle Site
Veröffentlicht in:
Phys. Chem. Chem. Phys., Ausgabe 19/6, 2017, Seite(n) 4701-4709, ISSN 1463-9076
Herausgeber:
Royal Society of Chemistry
DOI:
10.1039/C6CP07489H
Autoren:
Christoph Junghans; Animesh Agarwal; Luigi Delle Site
Veröffentlicht in:
Computer Physics Communications, Ausgabe 1, 2017, ISSN 0010-4655
Herausgeber:
Elsevier BV
DOI:
10.1016/j.cpc.2017.01.030
Autoren:
Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi, Aoife C. Fogarty, Karsten Kreis, Jakub Krajniak, Christoph Junghans, Kurt Kremer, Torsten Stuehn
Veröffentlicht in:
Computer Physics Communications, Ausgabe 238, 2019, Seite(n) 66-76, ISSN 0010-4655
Herausgeber:
Elsevier BV
DOI:
10.1016/j.cpc.2018.12.017
Autoren:
Luigi Delle Site, Christian Krekeler, John Whittaker, Animesh Agarwal, Rupert Klein, Felix Höfling
Veröffentlicht in:
Advanced Theory and Simulations, Ausgabe 2/5, 2019, Seite(n) 1900014, ISSN 2513-0390
Herausgeber:
WILEY-VCH Verlag GmbH & Co.
DOI:
10.1002/adts.201900014
Autoren:
Shourjya Sanyal, David F. Coker, Donal MacKernan
Veröffentlicht in:
Nano Communication Networks, Ausgabe 18, 2018, Seite(n) 44-50, ISSN 1878-7789
Herausgeber:
Elsevier BV
DOI:
10.1016/j.nancom.2018.10.003
Autoren:
Christian Krekeler, Animesh Agarwal, Christoph Junghans, Matej Praprotnik, Luigi Delle Site
Veröffentlicht in:
The Journal of Chemical Physics, Ausgabe 149/2, 2018, Seite(n) 024104, ISSN 0021-9606
Herausgeber:
American Institute of Physics
DOI:
10.1063/1.5031206
Autoren:
M. Mališ, P. Kl. Barkoutsos, M. Ganzhorn, S. Filipp, D. J. Egger, S. Bonella, I. Tavernelli
Veröffentlicht in:
Physical Review A, Ausgabe 99/5, 2019, ISSN 2469-9926
Herausgeber:
American Physical Society
DOI:
10.1103/PhysRevA.99.052316
Autoren:
Moritz Antlanger, Gerhard Kahl, Martial Mazars, Ladislav Šamaj, Emmanuel Trizac
Veröffentlicht in:
The Journal of Chemical Physics, Ausgabe 149/24, 2018, Seite(n) 244904, ISSN 0021-9606
Herausgeber:
American Institute of Physics
DOI:
10.1063/1.5053651
Autoren:
David W. H. Swenson, Jan-Hendrik Prinz, Frank Noe, John D. Chodera, Peter G. Bolhuis
Veröffentlicht in:
Journal of Chemical Theory and Computation, Ausgabe 15/2, 2018, Seite(n) 837-856, ISSN 1549-9618
Herausgeber:
American Chemical Society
DOI:
10.1021/acs.jctc.8b00627
Autoren:
Yusuf Shaidu, Emine Küçükbenli, Stefano de Gironcoli
Veröffentlicht in:
The Journal of Physical Chemistry C, Ausgabe 122/36, 2018, Seite(n) 20800-20808, ISSN 1932-7447
Herausgeber:
American Chemical Society
DOI:
10.1021/acs.jpcc.8b05689
Autoren:
P Giannozzi, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, C Cavazzoni, D Ceresoli, M Cococcioni, N Colonna, I Carnimeo, A Dal Corso, S de Gironcoli, P Delugas, R A DiStasio, A Ferretti, A Floris, G Fratesi, G Fugallo, R Gebauer, U Gerstmann, F Giustino, T Gorni, J Jia, M Kawamura, H-Y Ko, A Kokalj, E Küçükbenli, M Lazzeri, M Marsili, N Marzari, F Mauri, N L Nguyen,
Veröffentlicht in:
Journal of Physics: Condensed Matter, Ausgabe 29/46, 2017, Seite(n) 465901, ISSN 0953-8984
Herausgeber:
Institute of Physics Publishing
DOI:
10.1088/1361-648X/aa8f79
Autoren:
David W. H. Swenson, Jan-Hendrik Prinz, Frank Noe, John D. Chodera, Peter G. Bolhuis
Veröffentlicht in:
Journal of Chemical Theory and Computation, Ausgabe 15/2, 2018, Seite(n) 813-836, ISSN 1549-9618
Herausgeber:
American Chemical Society
DOI:
10.1021/acs.jctc.8b00626
Autoren:
Fan Xie, Marco Fusè, Arsh S. Hazrah, Wolfgang Jäger, Vincenzo Barone, Yunjie Xu
Veröffentlicht in:
Angewandte Chemie International Edition, Ausgabe 59/50, 2020, Seite(n) 22427-22430, ISSN 1433-7851
Herausgeber:
John Wiley & Sons Ltd.
DOI:
10.1002/anie.202010055
Autoren:
Michele Ruggeri, Markus Holzmann, David M. Ceperley, Carlo Pierleoni
Veröffentlicht in:
Physical Review B, Ausgabe 102/14, 2020, ISSN 1098-0121
Herausgeber:
American Physical Society
DOI:
10.1103/physrevb.102.144108
Autoren:
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita, Stefan Blügel, Frank Freimuth, Guillaume Géranton, Marco Gibertini, Dominik Gresch, Charles Johnson, Takashi Koretsune, Julen Ibañez-Azpiroz, Hyungjun Lee, Jae-Mo Lihm, Daniel Marchand, Antimo Marrazzo, Yuriy Mokrousov, Jamal I Mustafa, Yoshiro Nohara, Yusuke Nomura, Lorenzo Paulatto, Samuel Poncé, Thomas Ponweiser, Junfeng Qiao, Florian Thöle, S
Veröffentlicht in:
Journal of Physics: Condensed Matter, Ausgabe 32/16, 2020, Seite(n) 165902, ISSN 0953-8984
Herausgeber:
Institute of Physics Publishing
DOI:
10.1088/1361-648x/ab51ff
Autoren:
Micael J. T. Oliveira, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano de Gironcoli, Alin M. Elena, Alberto García, Víctor M. García-Suárez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Küçükbenli, Ask H. Larsen, Alfio Lazzaro, Irina V. Lebedeva, Yingzhou Li, David López-Durán, Pablo López-Tarifa, Martin Lüders,
Veröffentlicht in:
The Journal of Chemical Physics, Ausgabe 153/2, 2020, Seite(n) 024117, ISSN 0021-9606
Herausgeber:
American Institute of Physics
DOI:
10.1063/5.0012901
Autoren:
Luca Tubiana, Hideki Kobayashi, Raffaello Potestio, Burkhard Dünweg, Kurt Kremer, Peter Virnau, Kostas Daoulas
Veröffentlicht in:
Journal of Physics: Condensed Matter, Ausgabe 33/20, 2021, Seite(n) 204003, ISSN 0953-8984
Herausgeber:
Institute of Physics Publishing
DOI:
10.1088/1361-648x/abf20c
Autoren:
Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan R. Yates, Nicola Marzari, Arash A. Mostofi
Veröffentlicht in:
npj Computational Materials, Ausgabe 6/1, 2020, ISSN 2057-3960
Herausgeber:
Nature Publishing Group
DOI:
10.1038/s41524-020-0312-y
Autoren:
O'Cais, Alan; Bialczak, Milosz; Swenson, David; Uchronsk, Mariusz; Wlodarczyk, Adam
Veröffentlicht in:
PRACE White Paper, Ausgabe 53, 2021
Herausgeber:
Zenodo
DOI:
10.5281/zenodo.4572788
Rechte des geistigen Eigentums
Antrags-/Publikationsnummer:
PCT
IB2017/055432
Datum:
2017-09-08
Antragsteller:
UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN
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