GPAW: An open Python package for electronic structure calculations

被引：0

作者：

Mortensen, Jens Jørgen ^{[1
]}

Larsen, Ask Hjorth ^{[1
]}

Kuisma, Mikael ^{[1
]}

Ivanov, Aleksei V. ^{[2
]}

Taghizadeh, Alireza ^{[1
]}

Peterson, Andrew ^{[3
]}

Haldar, Anubhab ^{[4
]}

Dohn, Asmus Ougaard ^{[5
]}

Schäfer, Christian ^{[6
]}

Jónsson, Elvar Örn ^{[7
]}

Hermes, Eric D. ^{[8
]}

Nilsson, Fredrik Andreas ^{[1
]}

Kastlunger, Georg ^{[9
]}

Levi, Gianluca ^{[7
]}

Jónsson, Hannes ^{[7
]}

Häkkinen, Hannu ^{[10
]}

Fojt, Jakub ^{[6
]}

Kangsabanik, Jiban ^{[1
]}

Sødequist, Joachim ^{[1
]}

Lehtomäki, Jouko ^{[11
]}

Heske, Julian ^{[1
]}

Enkovaara, Jussi ^{[12
]}

Winther, Kirsten Trøstrup ^{[13
]}

Dulak, Marcin ^{[1
]}

Melander, Marko M. ^{[14
]}

Ovesen, Martin ^{[1
]}

Louhivuori, Martti ^{[12
]}

Walter, Michael ^{[15
]}

Gjerding, Morten ^{[1
]}

Lopez-Acevedo, Olga ^{[16
]}

Erhart, Paul ^{[6
]}

Warmbier, Robert ^{[17
]}

Würdemann, Rolf ^{[18
]}

Kaappa, Sami ^{[19
]}

Latini, Simone ^{[20
]}

Boland, Tara Maria ^{[1
]}

Bligaard, Thomas ^{[21
]}

Skovhus, Thorbjørn ^{[1
]}

Susi, Toma ^{[22
]}

Maxson, Tristan ^{[23
]}

Rossi, Tuomas ^{[12
]}

Chen, Xi ^{[24
]}

Schmerwitz, Yorick Leonard A. ^{[7
]}

Schiøtz, Jakob ^{[1
]}

Olsen, Thomas ^{[1
]}

Jacobsen, Karsten Wedel ^{[1
]}

Thygesen, Kristian Sommer ^{[1
]}

机构：

[1] CAMD, Department of Physics, Technical University of Denmark, Lyngby,2800 Kgs, Denmark

[2] Riverlane Ltd., St Andrews House, 59 St Andrews Street, Cambridge,CB2 3BZ, United Kingdom

[3] School of Engineering, Brown University, Providence,RI,02912, United States

[4] Department of Electrical and Computer Engineering, Boston University, Boston,MA,02215, United States

[5] Department of Physics, Technical University of Denmark, Denmark and Science Institute, Faculty of Physical Sciences, VR-III, University of Iceland, 2800 Lyngby, Reykjavík,107, Iceland

[6] Department of Physics, Chalmers University of Technology, Gothenburg,SE-412 96, Sweden

[7] Science Institute, Faculty of Physical Sciences, University of Iceland, VR-III, Reykjavík,107, Iceland

[8] Quantum-Si, 29 Business Park Drive, Branford,CT,06405, United States

[9] CatTheory, Department of Physics, Technical University of Denmark, Lyngby,2800 Kgs, Denmark

[10] Departments of Physics and Chemistry, Nanoscience Center, University of Jyväskylä, Jyväskylä,FI-40014, Finland

[11] Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto,00076, Finland

[12] CSC-IT Center for Science Ltd., P.O. Box 405, Espoo,FI-02101, Finland

[13] SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park,CA,94025, United States

[14] Department of Chemistry, Nanoscience Center, University of Jyväskylä, Jyväskylä,FI-40014, Finland

[15] FIT Freiburg Centre for Interactive Materials and Bioinspired Technologies, University of Freiburg, Georges-Köhler-Allee 105, Freiburg,79110, Germany

[16] Biophysics of Tropical Diseases, Max Planck Tandem Group, University of Antioquia UdeA, Medellin,050010, Colombia

[17] School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, 1 Jan Smuts Avenue, Johannesburg,2001, South Africa

[18] Freiburger Materialforschungszentrum, Universität Freiburg, Stefan-Meier-Straße 21, Freiburg,D-79104, Germany

[19] Computational Physics Laboratory, Tampere University, P.O. Box 692, Tampere,FI-33014, Finland

[20] Department of Physics, Technical University of Denmark, Lyngby,2800 Kgs, Denmark

[21] Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby,DK-2800, Denmark

[22] Faculty of Physics, University of Vienna, Boltzmanngasse 5, Vienna,1090, Austria

[23] Department of Chemical and Biological Engineering, The University of Alabama, Tuscaloosa,AL,35487, United States

[24] School of Physical Science and Technology, Lanzhou University, Gansu, Lanzhou,730000, China

来源：

Journal of Chemical Physics | 2024年 / 160卷 / 09期

基金：

欧洲研究理事会;

关键词：

346;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

引用

共 50 条

[21] MIKA: Multigrid-based program package for electronic structure calculations
Torsti, T
Heiskanen, M
Puska, MJ
Nieminen, RM
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2003, 91 (02) : 171 - 176
[22] Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture
Romero, N. A.
Glinsvad, C.
Larsen, A. H.
Enkovaara, J.
Shende, S.
Morozov, V. A.
Mortensen, J. J.
CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 2015, 27 (01): : 69 - 93
[23] SigMT: An open-source Python']Python package for magnetotelluric data processing
Ajithabh, K. S.
Patro, Prasanta K.
COMPUTERS & GEOSCIENCES, 2023, 171
[24] SurfILE: An Open-Source Python']Python Package for Surface Topography Analysis
Giura, Andrea
Zucco, Massimo
Ribotta, Luigi
METROLOGY, 2024, 4 (04): : 695 - 717
[25] pgm: A Python']Python package for free energy calculations within the phonon gas model
Wang, Hongjin
Zhuang, Jingyi
Zhang, Zhen
Zhang, Qi
Wentzcovitch, Renata M.
COMPUTER PHYSICS COMMUNICATIONS, 2023, 291
[26] Quanfima: An open source Python']Python package for automated fiber analysis of biomaterials
Shkarin, Roman
Shkarin, Andrei
Shkarina, Svetlana
Cecilia, Angelica
Surmenev, Roman A.
Surmeneva, Maria A.
Weinhardt, Venera
Baumbach, Tilo
Mikut, Ralf
PLOS ONE, 2019, 14 (04):
[27] Nmrglue: an open source Python']Python package for the analysis of multidimensional NMR data
Helmus, Jonathan J.
Jaroniec, Christopher P.
JOURNAL OF BIOMOLECULAR NMR, 2013, 55 (04) : 355 - 367
[28] Introducing InMoose, an integrated open source Python']Python package for multiomic analyses
Colange, Maximilien
Appe, Guillaume
Nordor, Akpeli
Behdenna, Abdelkader
CANCER RESEARCH, 2023, 83 (07)
[29] Python']Python Open source Waveform ExtractoR (POWER): an open source, Python']Python package to monitor and post-process numerical relativity simulations
Johnson, Daniel
Huerta, E. A.
Haas, Roland
CLASSICAL AND QUANTUM GRAVITY, 2018, 35 (02)
[30] CDFTPY: A python']python package for performing classical density functional theory calculations for molecular liquids
Valiev, Marat
Chuev, Gennady N.
Fedotova, Marina, V
COMPUTER PHYSICS COMMUNICATIONS, 2022, 276

← 1 2 3 4 5 →