CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations-Reference-Cited by-同舟云学术

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Published:2020-05-21 Issue:19 Volume:152 Page:194103
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Kühne Thomas D.¹^ORCID,Iannuzzi Marcella²^ORCID,Del Ben Mauro³,Rybkin Vladimir V.²^ORCID,Seewald Patrick²,Stein Frederick²,Laino Teodoro⁴^ORCID,Khaliullin Rustam Z.⁵^ORCID,Schütt Ole⁶,Schiffmann Florian⁷^ORCID,Golze Dorothea⁸^ORCID,Wilhelm Jan⁹,Chulkov Sergey¹⁰,Bani-Hashemian Mohammad Hossein¹¹^ORCID,Weber Valéry⁴,Borštnik Urban¹²,Taillefumier Mathieu¹³,Jakobovits Alice Shoshana¹³^ORCID,Lazzaro Alfio¹⁴,Pabst Hans¹⁵,Müller Tiziano²,Schade Robert¹⁶^ORCID,Guidon Manuel²,Andermatt Samuel¹¹,Holmberg Nico¹⁷,Schenter Gregory K.¹⁸^ORCID,Hehn Anna²,Bussy Augustin²,Belleflamme Fabian²,Tabacchi Gloria¹⁹^ORCID,Glöß Andreas²⁰,Lass Michael¹⁶^ORCID,Bethune Iain²¹^ORCID,Mundy Christopher J.¹⁸^ORCID,Plessl Christian¹⁶^ORCID,Watkins Matt¹⁰^ORCID,VandeVondele Joost¹³^ORCID,Krack Matthias²²^ORCID,Hutter Jürg²

Affiliation:

1. Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany

2. Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland

3. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

4. IBM Research Europe, CH-8803 Rüschlikon, Switzerland

5. Department of Chemistry, McGill University, CH-801 Sherbrooke St. West, Montreal, Quebec H3A 0B8, Canada

6. Department of Materials, ETH Zürich, CH-8092 Zürich, Switzerland

7. Centre of Policy Studies, Victoria University, Melbourne, Australia

8. Department of Applied Physics, Aalto University, Otakaari 1, FI-02150 Espoo, Finland

9. Institute of Theoretical Physics, University of Regensburg, Universitätsstraße 31, D-93053 Regensburg, Germany

10. School of Mathematics and Physics, University of Lincoln, Brayford Pool, Lincoln, United Kingdom

11. Integrated Systems Laboratory, ETH Zürich, CH-8092 Zürich, Switzerland

12. Scientific IT Services, ETH Zürich, Zürich, Switzerland

13. Swiss National Supercomputing Centre (CSCS), ETH Zürich, Zürich, Switzerland

14. HPE Switzerland GmbH, Basel, Switzerland

15. Intel Extreme Computing, Software and Systems, Zürich, Switzerland

16. Department of Computer Science and Paderborn Center for Parallel Computing, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany

17. Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, 00076 Aalto, Finland

18. Physical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA

19. Department of Science and High Technology, University of Insubria and INSTM, via Valleggio 9, I-22100 Como, Italy

20. BASF SE, Carl-Bosch-Straße 38, D-67056 Ludwigshafen am Rhein, Germany

21. Hartree Centre, Science and Technology Facilities Council, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom

22. Laboratory for Scientific Computing and Modelling, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland

Funder

Natural Sciences and Engineering Research Council of Canada

H2020 European Research Council

Schweizerischer Nationalfonds Zur Förderung der Wissenschaftlichen Forschung

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0007045

Reference440 articles.

1. Ab Initio Molecular Dynamics

2. Car-Parrinello molecular dynamics

3. Second generation Car-Parrinello molecular dynamics

4. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

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