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 53 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. Yu, Hsuan Ming; Banerjee, Amartya S.: Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes (2022)
  3. Dupuy, Mi-Song: Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics (2021)
  4. Temizer, İ.: Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods (2021)
  5. Vaughn, Nathan; Gavini, Vikram; Krasny, Robert: Treecode-accelerated Green iteration for Kohn-Sham density functional theory (2021)
  6. Zeying Zhang, Zhi-Ming Yu, Gui-Bin Liu, Yugui Yao: MagneticTB package magnetic (2021) arXiv
  7. Blanc, X.; Cancès, E.; Dupuy, M.-S.: Variational projector augmented-wave method: theoretical analysis and preliminary numerical results (2020)
  8. Dupuy, Mi-Song: Projector augmented-wave method: an analysis in a one-dimensional setting (2020)
  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. Temizer, İ.; Motamarri, P.; Gavini, V.: NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations (2020)
  11. Xinming Qin, Honghui Shang, Lei Xu, Wei Hu, Jinlong Yang, Shigang Li, Yunquan Zhang: The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package (2020) arXiv
  12. 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)
  13. Lin, Lin; Lu, Jianfeng; Ying, Lexing: Numerical methods for Kohn-Sham density functional theory (2019)
  14. Li, Ruipeng; Xi, Yuanzhe; Erlandson, Lucas; Saad, Yousef: The eigenvalues slicing library (EVSL): algorithms, implementation, and software (2019)
  15. Zhen Zhang, Dong-Bo Zhang, Tao Sun, Renata Wentzcovitch: phq: a Fortran code to compute phonon quasiparticle properties and dispersions (2019) arXiv
  16. Bodroski, Zarko; Vukmirović, Nenad; Skrbic, Srdjan: Gaussian basis implementation of the charge patching method (2018)
  17. Gulian, Mamikon; Melkonyan, Gurgen; Kasthurirengan, Sakthisundar: An ab-initio framework for discovering high-temperature superconductors (2018)
  18. 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)
  19. Ruipeng Li, Yuanzhe Xi, Lucas Erlandson, Yousef Saad: The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software (2018) arXiv
  20. 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

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