Quantum Espresso

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes. (Source: http://www.psc.edu/)

References in zbMATH (referenced in 54 articles )

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  1. Gao, Bin; Hu, Guanghui; Kuang, Yang; Liu, Xin: An orthogonalization-free parallelizable framework for all-electron calculations in density functional theory (2022)
  2. Shcherbinin, S. A.; Krylova, K. A.; Chechin, G. M.; Soboleva, E. G.; Dmitriev, S. V.: Delocalized nonlinear vibrational modes in fcc metals (2022)
  3. Yu, Hsuan Ming; Banerjee, Amartya S.: Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes (2022)
  4. Cesarini, Daniele; Bartolini, Andrea; Bonfà, Pietro; Cavazzoni, Carlo; Benini, Luca: COUNTDOWN: a run-time library for performance-neutral energy saving in MPI applications (2021)
  5. Mykyta Onizhuk, Giulia Galli: PyCCE: A Python Package for Cluster Correlation Expansion Simulations of Spin Qubit Dynamic (2021) arXiv
  6. Shodja, H. M.; Shahvaghar-Asl, S.: Discrete kernel functions for fcc crystals within Eringen’s nonlocal theory of elasticity (2021)
  7. Vaughn, Nathan; Gavini, Vikram; Krasny, Robert: Treecode-accelerated Green iteration for Kohn-Sham density functional theory (2021)
  8. Zeying Zhang, Zhi-Ming Yu, Gui-Bin Liu, Yugui Yao: MagneticTB package magnetic (2021) arXiv
  9. Gui-Bin Liu, Miao Chu, Zeying Zhang, Zhi-Ming Yu, Yugui Yao: SpaceGroupIrep: A package for irreducible representations of space group (2020) arXiv
  10. He Ma; Marco Govoni; Giulia Galli: PyZFS: A Python package for first-principles calculations of zero-field splitting tensors. (2020) not zbMATH
  11. He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni, Giulia Galli: PyCDFT: A Python package for constrained density functional theory (2020) arXiv
  12. Khan, Ameer Tamoor; Li, Shuai; Chen, Dechao; Li, Yangming: Open-source projects for autonomous robotics and systems: a survey (2020)
  13. Matthew L. Evans; Andrew J. Morris: matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations (2020) not zbMATH
  14. Damle, Anil; Levitt, Antoine; Lin, Lin: Variational formulation for Wannier functions with entangled band structure (2019)
  15. Fang, Jun; Gao, Xingyu; Song, Haifeng: Implementation of the projector augmented-wave method: the use of atomic datasets in the standard PAW-XML format (2019)
  16. Gontier, D.; Levitt, A.; Siraj-dine, S.: Numerical construction of Wannier functions through homotopy (2019)
  17. Hu, Jiang; Jiang, Bo; Lin, Lin; Wen, Zaiwen; Yuan, Ya-Xiang: Structured quasi-Newton methods for optimization with orthogonality constraints (2019)
  18. Lin, Lin; Lu, Jianfeng; Ying, Lexing: Numerical methods for Kohn-Sham density functional theory (2019)
  19. Li, Ruipeng; Xi, Yuanzhe; Erlandson, Lucas; Saad, Yousef: The eigenvalues slicing library (EVSL): algorithms, implementation, and software (2019)
  20. Li, Yingzhou; Lin, Lin: Globally constructed adaptive local basis set for spectral projectors of second order differential operators (2019)

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