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 30 articles )

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  1. Bodroski, Zarko; Vukmirović, Nenad; Skrbic, Srdjan: Gaussian basis implementation of the charge patching method (2018)
  2. Cancès, Eric; Dusson, Geneviève: Discretization error cancellation in electronic structure calculation: toward a quantitative study (2017)
  3. 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)
  4. Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.: A spectral scheme for Kohn-Sham density functional theory of clusters (2015)
  5. Chen, Huajie; Schneider, Reinhold: Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations (2015)
  6. Vecharynski, Eugene; Yang, Chao; Pask, John E.: A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix (2015)
  7. Nguyen, Huy; Shi, Hao; Xu, Jie; Zhang, Shiwei: CPMC-lab: a Matlab package for constrained path Monte Carlo calculations (2014)
  8. Lin, Lin; Shao, Sihong; E, Weinan: Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory (2013)
  9. Motamarri, P.; Nowak, M. R.; Leiter, K.; Knap, J.; Gavini, V.: Higher-order adaptive finite-element methods for Kohn-Sham density functional theory (2013)
  10. Masud, Arif; Kannan, Raguraman: B-splines and NURBS based finite element methods for Kohn-Sham equations (2012)
  11. Motamarri, Phani; Iyer, Mrinal; Knap, Jaroslaw; Gavini, Vikram: Higher-order adaptive finite-element methods for orbital-free density functional theory (2012)
  12. Genovese, Luigi; Videau, Brice; Ospici, Matthieu; Deutsch, Thierry; Goedecker, Stefan; Méhaut, Jean-François: Daubechies wavelets for high performance electronic structure calculations: the BigDFT project (2011)
  13. Gonze, Xavier; Boulanger, Paul; C^{o}té, Michel: Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure (2011)
  14. Khoromskij, B. N.; Khoromskaia, V.; Flad, H.-J.: Numerical solution of the Hartree-Fock equation in multilevel tensor-structured format (2011)
  15. Prechtel, M.; Ronda, P. Leiva; Janisch, R.; Hartmaier, A.; Leugering, G.; Steinmann, P.; Stingl, M.: Simulation of fracture in heterogeneous elastic materials with cohesive zone models (2011)
  16. Rohwedder, Thorsten; Schneider, Reinhold: An analysis for the DIIS acceleration method used in quantum chemistry calculations (2011)
  17. Suryanarayana, Phanish; Bhattacharya, Kaushik; Ortiz, Michael: A mesh-free convex approximation scheme for Kohn-sham density functional theory (2011)
  18. Bao, Hua; Ruan, Xiulin: Ab initio calculations of thermal radiative properties: the semiconductor GaAs (2010)
  19. Bekas, C.; Curioni, A.: Very large scale wavefunction orthogonalization in density functional theory electronic structure calculations (2010)
  20. Saad, Yousef; Chelikowsky, James R.; Shontz, Suzanne M.: Numerical methods for electronic structure calculations of materials (2010)

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