Risultati finali
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.
Pubblicazioni
Autori:
Jocelyne Vreede, Alberto Pérez de Alba Ortíz, Peter G Bolhuis, David W H Swenson
Pubblicato in:
Nucleic Acids Research, Numero 47/21, 2019, Pagina/e 11069-11076, ISSN 0305-1048
Editore:
Oxford University Press
DOI:
10.1093/nar/gkz837
Autori:
Vitaly Gorelov, David M. Ceperley, Markus Holzmann, Carlo Pierleoni
Pubblicato in:
The Journal of Chemical Physics, Numero 153/23, 2020, Pagina/e 234117, ISSN 0021-9606
Editore:
American Institute of Physics
DOI:
10.1063/5.0031843
Autori:
G. J. Agur Sevink, Jozef Adam Liwo, Pietro Asinari, Donal MacKernan, Giuseppe Milano, Ignacio Pagonabarraga
Pubblicato in:
The Journal of Chemical Physics, Numero 153/10, 2020, Pagina/e 100901, ISSN 0021-9606
Editore:
American Institute of Physics
DOI:
10.1063/5.0019773
Autori:
Hartl, Benedikt; Hübl, Maximilian; Kahl, Gerhard; Zöttl, Andreas
Pubblicato in:
PNAS, Numero 55, 2021, Pagina/e in press, ISSN 1091-6490
Editore:
National academy of sciences
DOI:
10.1073/pnas.2019683118
Autori:
Ruggero Lot, Franco Pellegrini, Yusuf Shaidu, Emine Küçükbenli
Pubblicato in:
Computer Physics Communications, Numero 256, 2020, Pagina/e 107402, ISSN 0010-4655
Editore:
Elsevier BV
DOI:
10.1016/j.cpc.2020.107402
Autori:
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
Pubblicato in:
Interface Focus, Numero 11/1, 2021, Pagina/e 20190119, ISSN 2042-8898
Editore:
Royal Society Publishing
DOI:
10.1098/rsfs.2019.0119
Autori:
Benedikt Hartl, Shubham Sharma, Oliver Brügner, Stijn F. L. Mertens, Michael Walter, Gerhard Kahl
Pubblicato in:
Journal of Chemical Theory and Computation, Numero 16/8, 2020, Pagina/e 5227-5243, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.9b01251
Autori:
Thomas Heinemann, Moritz Antlanger, Martial Mazars, Sabine H. L. Klapp, Gerhard Kahl
Pubblicato in:
The Journal of Chemical Physics, Numero 144/7, 2016, Pagina/e 074504, ISSN 0021-9606
Editore:
American Institute of Physics
DOI:
10.1063/1.4941585
Autori:
D. López-Durán, Etienne Plésiat, Michal Krompiec, Emilio Artacho
Pubblicato in:
PLOS ONE, Numero 15/6, 2020, Pagina/e e0234115, ISSN 1932-6203
Editore:
Public Library of Science
DOI:
10.1371/journal.pone.0234115
Autori:
Thomas Plé, Simon Huppert, Fabio Finocchi, Philippe Depondt, Sara Bonella
Pubblicato in:
The Journal of Chemical Physics, Numero 151/11, 2019, Pagina/e 114114, ISSN 0021-9606
Editore:
American Institute of Physics
DOI:
10.1063/1.5099246
Autori:
Martin Peter Bircher, Andreas Singraber, Christoph Dellago
Pubblicato in:
Machine Learning: Science and Technology, 2021, ISSN 2632-2153
Editore:
IOP Publishing Ltd
DOI:
10.1088/2632-2153/abf817
Autori:
Jony Castagna, Xiaohu Guo, Michael Seaton, Alan O’Cais
Pubblicato in:
Computer Physics Communications, Numero 251, 2020, Pagina/e 107159, ISSN 0010-4655
Editore:
Elsevier BV
DOI:
10.1016/j.cpc.2020.107159
Autori:
Etienne Mangaud, Simon Huppert, Thomas Plé, Philippe Depondt, Sara Bonella, Fabio Finocchi
Pubblicato in:
Journal of Chemical Theory and Computation, Numero 15/5, 2019, Pagina/e 2863-2880, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.8b01164
Autori:
Sara Bonella, Alessandro Coretti, Rodolphe Vuilleumier, Giovanni Ciccotti
Pubblicato in:
Physical Chemistry Chemical Physics, Numero 22/19, 2020, Pagina/e 10775-10785, ISSN 1463-9076
Editore:
Royal Society of Chemistry
DOI:
10.1039/d0cp00163e
Autori:
Lea M. Ibele, Basile F. E. Curchod
Pubblicato in:
Physical Chemistry Chemical Physics, Numero 22/27, 2020, Pagina/e 15183-15196, ISSN 1463-9076
Editore:
Royal Society of Chemistry
DOI:
10.1039/d0cp01353f
Autori:
Yusuf Shaidu, Emine Küçükbenli, Ruggero Lot, Franco Pellegrini, Efthimios Kaxiras, Stefano de Gironcoli
Pubblicato in:
npj Computational Materials, Numero 7/1, 2021, ISSN 2057-3960
Editore:
Nature publishing group
DOI:
10.1038/s41524-021-00508-6
Autori:
Moritz Antlanger, Gerhard Kahl, Martial Mazars, Ladislav Šamaj, Emmanuel Trizac
Pubblicato in:
Physical Review Letters, Numero 117/11, 2016, ISSN 0031-9007
Editore:
American Physical Society
DOI:
10.1103/physrevlett.117.118002
Autori:
B. Shadrack Jabes, C. Krekeler, R. Klein, L. Delle Site
Pubblicato in:
The Journal of Chemical Physics, Numero 148/19, 2018, Pagina/e 193804, ISSN 0021-9606
Editore:
American Institute of Physics
DOI:
10.1063/1.5009066
Autori:
Arthur C. Newton, Ramses Kools, David W. H. Swenson, Peter G. Bolhuis
Pubblicato in:
The Journal of Chemical Physics, Numero 147/15, 2017, Pagina/e 155101, ISSN 0021-9606
Editore:
American Institute of Physics
DOI:
10.1063/1.5006485
Autori:
Francesco Fracchia, Gianluca Del Frate, Giordano Mancini, Walter Rocchia, Vincenzo Barone
Pubblicato in:
Journal of Chemical Theory and Computation, Numero 14/1, 2017, Pagina/e 255-273, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.7b00779
Autori:
Craig L. Bull, Giles Flowitt-Hill, Stefano de Gironcoli, Emine Küçükbenli, Simon Parsons, Cong Huy Pham, Helen Y. Playford, Matthew G. Tucker
Pubblicato in:
IUCrJ, Numero 4/5, 2017, Pagina/e 569-574, ISSN 2052-2525
Editore:
International Union of Crystallography (IUCr)
DOI:
10.1107/S205225251701096X
Autori:
Fernando Luís Barroso da Silva, Donal MacKernan
Pubblicato in:
Journal of Chemical Theory and Computation, Numero 13/6, 2017, Pagina/e 2915-2929, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.6b01114
Autori:
B. Shadrack Jabes and Christian Krekeler
Pubblicato in:
Computation, Numero 6/1, 2018, Pagina/e 23, ISSN 2079-3197
Editore:
MDPI
DOI:
10.3390/computation6010023
Autori:
Yan Pan, Xiaoying Dai, Stefano de Gironcoli, Xin-Gao Gong, Gian-Marco Rignanese, Aihui Zhou
Pubblicato in:
Journal of Computational Physics, Numero 348, 2017, Pagina/e 482-492, ISSN 0021-9991
Editore:
Academic Press
DOI:
10.1016/j.jcp.2017.07.033
Autori:
Christian Krekeler, Luigi Delle Site
Pubblicato in:
Phys. Chem. Chem. Phys., Numero 19/6, 2017, Pagina/e 4701-4709, ISSN 1463-9076
Editore:
Royal Society of Chemistry
DOI:
10.1039/C6CP07489H
Autori:
Christoph Junghans; Animesh Agarwal; Luigi Delle Site
Pubblicato in:
Computer Physics Communications, Numero 1, 2017, ISSN 0010-4655
Editore:
Elsevier BV
DOI:
10.1016/j.cpc.2017.01.030
Autori:
Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi, Aoife C. Fogarty, Karsten Kreis, Jakub Krajniak, Christoph Junghans, Kurt Kremer, Torsten Stuehn
Pubblicato in:
Computer Physics Communications, Numero 238, 2019, Pagina/e 66-76, ISSN 0010-4655
Editore:
Elsevier BV
DOI:
10.1016/j.cpc.2018.12.017
Autori:
Luigi Delle Site, Christian Krekeler, John Whittaker, Animesh Agarwal, Rupert Klein, Felix Höfling
Pubblicato in:
Advanced Theory and Simulations, Numero 2/5, 2019, Pagina/e 1900014, ISSN 2513-0390
Editore:
WILEY-VCH Verlag GmbH & Co.
DOI:
10.1002/adts.201900014
Autori:
Shourjya Sanyal, David F. Coker, Donal MacKernan
Pubblicato in:
Nano Communication Networks, Numero 18, 2018, Pagina/e 44-50, ISSN 1878-7789
Editore:
Elsevier BV
DOI:
10.1016/j.nancom.2018.10.003
Autori:
Christian Krekeler, Animesh Agarwal, Christoph Junghans, Matej Praprotnik, Luigi Delle Site
Pubblicato in:
The Journal of Chemical Physics, Numero 149/2, 2018, Pagina/e 024104, ISSN 0021-9606
Editore:
American Institute of Physics
DOI:
10.1063/1.5031206
Autori:
M. Mališ, P. Kl. Barkoutsos, M. Ganzhorn, S. Filipp, D. J. Egger, S. Bonella, I. Tavernelli
Pubblicato in:
Physical Review A, Numero 99/5, 2019, ISSN 2469-9926
Editore:
American Physical Society
DOI:
10.1103/PhysRevA.99.052316
Autori:
Moritz Antlanger, Gerhard Kahl, Martial Mazars, Ladislav Šamaj, Emmanuel Trizac
Pubblicato in:
The Journal of Chemical Physics, Numero 149/24, 2018, Pagina/e 244904, ISSN 0021-9606
Editore:
American Institute of Physics
DOI:
10.1063/1.5053651
Autori:
David W. H. Swenson, Jan-Hendrik Prinz, Frank Noe, John D. Chodera, Peter G. Bolhuis
Pubblicato in:
Journal of Chemical Theory and Computation, Numero 15/2, 2018, Pagina/e 837-856, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.8b00627
Autori:
Yusuf Shaidu, Emine Küçükbenli, Stefano de Gironcoli
Pubblicato in:
The Journal of Physical Chemistry C, Numero 122/36, 2018, Pagina/e 20800-20808, ISSN 1932-7447
Editore:
American Chemical Society
DOI:
10.1021/acs.jpcc.8b05689
Autori:
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,
Pubblicato in:
Journal of Physics: Condensed Matter, Numero 29/46, 2017, Pagina/e 465901, ISSN 0953-8984
Editore:
Institute of Physics Publishing
DOI:
10.1088/1361-648X/aa8f79
Autori:
David W. H. Swenson, Jan-Hendrik Prinz, Frank Noe, John D. Chodera, Peter G. Bolhuis
Pubblicato in:
Journal of Chemical Theory and Computation, Numero 15/2, 2018, Pagina/e 813-836, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.8b00626
Autori:
Fan Xie, Marco Fusè, Arsh S. Hazrah, Wolfgang Jäger, Vincenzo Barone, Yunjie Xu
Pubblicato in:
Angewandte Chemie International Edition, Numero 59/50, 2020, Pagina/e 22427-22430, ISSN 1433-7851
Editore:
John Wiley & Sons Ltd.
DOI:
10.1002/anie.202010055
Autori:
Michele Ruggeri, Markus Holzmann, David M. Ceperley, Carlo Pierleoni
Pubblicato in:
Physical Review B, Numero 102/14, 2020, ISSN 1098-0121
Editore:
American Physical Society
DOI:
10.1103/physrevb.102.144108
Autori:
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
Pubblicato in:
Journal of Physics: Condensed Matter, Numero 32/16, 2020, Pagina/e 165902, ISSN 0953-8984
Editore:
Institute of Physics Publishing
DOI:
10.1088/1361-648x/ab51ff
Autori:
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,
Pubblicato in:
The Journal of Chemical Physics, Numero 153/2, 2020, Pagina/e 024117, ISSN 0021-9606
Editore:
American Institute of Physics
DOI:
10.1063/5.0012901
Autori:
Luca Tubiana, Hideki Kobayashi, Raffaello Potestio, Burkhard Dünweg, Kurt Kremer, Peter Virnau, Kostas Daoulas
Pubblicato in:
Journal of Physics: Condensed Matter, Numero 33/20, 2021, Pagina/e 204003, ISSN 0953-8984
Editore:
Institute of Physics Publishing
DOI:
10.1088/1361-648x/abf20c
Autori:
Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan R. Yates, Nicola Marzari, Arash A. Mostofi
Pubblicato in:
npj Computational Materials, Numero 6/1, 2020, ISSN 2057-3960
Editore:
Nature Publishing Group
DOI:
10.1038/s41524-020-0312-y
Autori:
O'Cais, Alan; Bialczak, Milosz; Swenson, David; Uchronsk, Mariusz; Wlodarczyk, Adam
Pubblicato in:
PRACE White Paper, Numero 53, 2021
Editore:
Zenodo
DOI:
10.5281/zenodo.4572788
Diritti di proprietà intellettuale
Numero candidatura/pubblicazione:
PCT
IB2017/055432
Data:
2017-09-08
È in corso la ricerca di dati su OpenAIRE...
Si è verificato un errore durante la ricerca dei dati su OpenAIRE
Nessun risultato disponibile