ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). (Source: http://www.psc.edu/)

References in zbMATH (referenced in 42 articles )

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  1. Blanc, X.; Cancès, E.; Dupuy, M.-S.: Variational projector augmented-wave method: theoretical analysis and preliminary numerical results (2020)
  2. Dupuy, Mi-Song: Projector augmented-wave method: an analysis in a one-dimensional setting (2020)
  3. Temizer, İ.; Motamarri, P.; Gavini, V.: NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations (2020)
  4. Lin, Lin; Lu, Jianfeng; Ying, Lexing: Numerical methods for Kohn-Sham density functional theory (2019)
  5. Li, Ruipeng; Xi, Yuanzhe; Erlandson, Lucas; Saad, Yousef: The eigenvalues slicing library (EVSL): algorithms, implementation, and software (2019)
  6. Zhen Zhang, Dong-Bo Zhang, Tao Sun, Renata Wentzcovitch: phq: a Fortran code to compute phonon quasiparticle properties and dispersions (2019) arXiv
  7. Bodroski, Zarko; Vukmirović, Nenad; Skrbic, Srdjan: Gaussian basis implementation of the charge patching method (2018)
  8. Gulian, Mamikon; Melkonyan, Gurgen; Kasthurirengan, Sakthisundar: An ab-initio framework for discovering high-temperature superconductors (2018)
  9. Ruipeng Li, Yuanzhe Xi, Lucas Erlandson, Yousef Saad: The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software (2018) arXiv
  10. 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
  11. Blanc, Xavier; Cancès, Éric; Dupuy, Mi-Song: Variational projector augmented-wave method (2017)
  12. Cancès, Eric; Dusson, Geneviève: Discretization error cancellation in electronic structure calculation: toward a quantitative study (2017)
  13. Ghosh, Swarnava; Suryanarayana, Phanish: SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems (2017)
  14. Kutepov, A. L.; Oudovenko, V. S.; Kotliar, G.: Linearized self-consistent quasiparticle GW method: application to semiconductors and simple metals (2017)
  15. Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.: Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations (2017)
  16. Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.: A spectral scheme for Kohn-Sham density functional theory of clusters (2015)
  17. Chen, Huajie; Schneider, Reinhold: Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations (2015)
  18. Vecharynski, Eugene; Yang, Chao; Pask, John E.: A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix (2015)
  19. Nguyen, Huy; Shi, Hao; Xu, Jie; Zhang, Shiwei: CPMC-lab: a Matlab package for constrained path Monte Carlo calculations (2014)
  20. Lin, Lin; Shao, Sihong; E, Weinan: Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory (2013)

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