GPAW: An open Python package for electronic structure calculations | |
Mortensen, Jens Jørgen1; Larsen, Ask Hjorth1; Kuisma, Mikael1; Ivanov, Aleksei V.2; Taghizadeh, Alireza1; Peterson, Andrew3; Haldar, Anubhab4; Dohn, Asmus Ougaard5; Schäfer, Christian6; Jónsson, Elvar Örn7; Hermes, Eric D.8; Nilsson, Fredrik Andreas1; Kastlunger, Georg9; Levi, Gianluca7; Jónsson, Hannes7; Häkkinen, Hannu10...更多 | |
2024-03-07 | |
Source Publication | JOURNAL OF CHEMICAL PHYSICS Impact Factor & Quartile Of Published Year The Latest Impact Factor & Quartile |
ISSN | 0021-9606 |
EISSN | 1089-7690 |
Volume | 160Issue:9 |
page numbers | 41 |
Abstract | We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe-Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn-Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW. © 2024 Author(s). |
Keyword | Computer graphics Computer graphics equipment Density functional theory Electronic structure Excited states Graphics processing unit Ground state Numerical methods Point defects Program processors Quantum chemistry Variational techniques Wave functions Atomic orbital Augmented wave method Density-functional-theory Electronic structure calculations Function representations Open-source Plane wave Projector-augmented-waves Real-space Space grids |
Publisher | American Institute of Physics |
DOI | 10.1063/5.0182685 |
Indexed By | EI ; SCIE |
Language | 英语 |
WOS Research Area | Chemistry ; Physics |
WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
WOS ID | WOS:001182307500002 |
EI Accession Number | 20241115737273 |
EI Keywords | Python |
EI Classification Number | 714.2 Semiconductor Devices and Integrated Circuits ; 721.3 Computer Circuits ; 722.2 Computer Peripheral Equipment ; 723.1.1 Computer Programming Languages ; 723.5 Computer Applications ; 801.4 Physical Chemistry ; 921 Mathematics ; 921.2 Calculus ; 921.6 Numerical Methods ; 922.1 Probability Theory ; 931.3 Atomic and Molecular Physics ; 931.4 Quantum Theory ; Quantum Mechanics ; 933.1.1 Crystal Lattice |
Original Document Type | Journal article (JA) |
PMID | 38450733 |
Citation statistics | |
Document Type | 期刊论文 |
Identifier | https://ir.lzu.edu.cn/handle/262010/585372 |
Collection | 物理科学与技术学院 |
Corresponding Author | Mortensen, Jens Jørgen |
Affiliation | 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 |
Recommended Citation GB/T 7714 | Mortensen, Jens Jørgen,Larsen, Ask Hjorth,Kuisma, Mikael,et al. GPAW: An open Python package for electronic structure calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2024,160(9). |
APA | Mortensen, Jens Jørgen.,Larsen, Ask Hjorth.,Kuisma, Mikael.,Ivanov, Aleksei V..,Taghizadeh, Alireza.,...&Thygesen, Kristian Sommer.(2024).GPAW: An open Python package for electronic structure calculations.JOURNAL OF CHEMICAL PHYSICS,160(9). |
MLA | Mortensen, Jens Jørgen,et al."GPAW: An open Python package for electronic structure calculations".JOURNAL OF CHEMICAL PHYSICS 160.9(2024). |
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