WIEN2k

The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features. It has been licensed by more than 2000 user groups.


References in zbMATH (referenced in 43 articles , 2 standard 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. Kristofer Björnson: TBTK: A quantum mechanics software development kit (2019) not zbMATH
  3. Li, Xiaoxu; Chen, Huajie: A discontinuous Galerkin scheme for full-potential electronic structure calculations (2019)
  4. Li, Yingzhou; Lin, Lin: Globally constructed adaptive local basis set for spectral projectors of second order differential operators (2019)
  5. 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
  6. Braun, Moritz; Obodo, Kingsley O.: Multi-domain muffin tin finite element density functional calculations for small molecules (2017)
  7. Di Napoli, Edoardo; Peise, Elmar; Hrywniak, Markus; Bientinesi, Paolo: High-performance generation of the Hamiltonian and overlap matrices in FLAPW methods (2017)
  8. Pérez-Jordá, José M.: Fast solution of Schrödinger’s equation using linear combinations of plane waves (2017)
  9. QuanSheng Wu, ShengNan Zhang, Hai-Feng Song, Matthias Troyer, Alexey A. Soluyanov: WannierTools: An open-source software package for novel topological materials (2017) arXiv
  10. Assmann, E.; Wissgott, P.; Kuneš, J.; Toschi, A.; Blaha, P.; Held, K.: woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement (2016)
  11. He, Wenming; Zhang, Zhimin; Zhao, Ren: The highest superconvergence of the tri-linear element for Schrödinger operator with singularity (2016)
  12. Chen, Huajie; Schneider, Reinhold: Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations (2015)
  13. Fard, Hamid Mohammadi; Prodan, Radu; Fahringer, Thomas: Multi-objective list scheduling of workflow applications in distributed computing infrastructures (2014)
  14. Hofstätter, Harald; Koch, Othmar: An approximate eigensolver for self-consistent field calculations (2014)
  15. Cai, Yunfeng; Bai, Zhaojun; Pask, John E.; Sukumar, N.: Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations (2013)
  16. Di Napoli, Edoardo; Berljafa, Mario: Block iterative eigensolvers for sequences of correlated eigenvalue problems (2013)
  17. Jiang, Hong; Gómez-Abal, Ricardo I.; Li, Xin-Zheng; Meisenbichler, Christian; Ambrosch-Draxl, Claudia; Scheffler, Matthias: FHI-gap: a (GW) code based on the all-electron augmented plane wave method (2013)
  18. Lin, Lin; Shao, Sihong; E, Weinan: Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory (2013)
  19. Moradiannejad, Farzad; Hashemifar, S. Javad; Akbarzadeh, Hadi: The effect of pressure on electronic and magnetic properties of MnAs crystal (2013)
  20. Braun, Moritz: Finite element calculations for systems with multiple Coulomb centers (2012)

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