兰州大学机构库 >物理科学与技术学院
GPAW: An open Python package for electronic structure calculations
2024-03-07
Source PublicationJOURNAL OF CHEMICAL PHYSICS   Impact Factor & Quartile Of Published Year  The Latest Impact Factor & Quartile
ISSN0021-9606
EISSN1089-7690
Volume160Issue:9
page numbers41
AbstractWe 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).
KeywordComputer 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
PublisherAmerican Institute of Physics
DOI10.1063/5.0182685
Indexed ByEI ; SCIE
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:001182307500002
EI Accession Number20241115737273
EI KeywordsPython
EI Classification Number714.2 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 TypeJournal article (JA)
PMID 38450733
Citation statistics
Document Type期刊论文
Identifierhttps://ir.lzu.edu.cn/handle/262010/585372
Collection物理科学与技术学院
Corresponding AuthorMortensen, 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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