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 42 articles )

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  1. Gui-Bin Liu, Miao Chu, Zeying Zhang, Zhi-Ming Yu, Yugui Yao: SpaceGroupIrep: A package for irreducible representations of space group (2020) arXiv
  2. He Ma; Marco Govoni; Giulia Galli: PyZFS: A Python package for first-principles calculations of zero-field splitting tensors. (2020) not zbMATH
  3. He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni, Giulia Galli: PyCDFT: A Python package for constrained density functional theory (2020) arXiv
  4. Matthew L. Evans; Andrew J. Morris: matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations (2020) not zbMATH
  5. Damle, Anil; Levitt, Antoine; Lin, Lin: Variational formulation for Wannier functions with entangled band structure (2019)
  6. Gontier, D.; Levitt, A.; Siraj-dine, S.: Numerical construction of Wannier functions through homotopy (2019)
  7. Hu, Jiang; Jiang, Bo; Lin, Lin; Wen, Zaiwen; Yuan, Ya-Xiang: Structured quasi-Newton methods for optimization with orthogonality constraints (2019)
  8. Lin, Lin; Lu, Jianfeng; Ying, Lexing: Numerical methods for Kohn-Sham density functional theory (2019)
  9. Li, Ruipeng; Xi, Yuanzhe; Erlandson, Lucas; Saad, Yousef: The eigenvalues slicing library (EVSL): algorithms, implementation, and software (2019)
  10. Li, Yingzhou; Lin, Lin: Globally constructed adaptive local basis set for spectral projectors of second order differential operators (2019)
  11. Zhen Zhang, Dong-Bo Zhang, Tao Sun, Renata Wentzcovitch: phq: a Fortran code to compute phonon quasiparticle properties and dispersions (2019) arXiv
  12. Zhong, Hong-Xiu; Chen, Guo-Liang: Thick restarting the weighted harmonic Golub-Kahan-Lanczos algorithm for the linear response eigenvalue problem (2019)
  13. Alex M Ganose; Adam J Jackson; David O Scanlon: sumo: Command-line tools for plotting and analysis of periodic ab initio calculations (2018) not zbMATH
  14. Bodroski, Zarko; Vukmirović, Nenad; Skrbic, Srdjan: Gaussian basis implementation of the charge patching method (2018)
  15. Damle, Anil; Lin, Lin: Disentanglement via entanglement: a unified method for Wannier localization (2018)
  16. Hicks, David; Oses, Corey; Gossett, Eric; Gomez, Geena; Taylor, Richard H.; Toher, Cormac; Mehl, Michael J.; Levy, Ohad; Curtarolo, Stefano: AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals (2018)
  17. Papaconstantopoulos, D. A.; Mehl, M. J.; Liu, H.: Stability and high-temperature superconductivity in hydrogenated chlorine (2018)
  18. Ruipeng Li, Yuanzhe Xi, Lucas Erlandson, Yousef Saad: The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software (2018) arXiv
  19. Susi Lehtola; Conrad Steigemann; Micael J.T. Oliveira; Miguel A.L. Marques: Recent developments in libxc - A comprehensive library of functionals for density functional theory (2018) not zbMATH
  20. Damle, Anil; Lin, Lin; Ying, Lexing: Computing localized representations of the Kohn-Sham subspace via randomization and refinement (2017)

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