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Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method

Bibliographic reference Anglade, P. -M. ; Gonze, Xavier. Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 4, p. 045126 : 1-11 (2008)
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  1. Martin Richard M., Electronic Structure : Basic Theory and Practical Methods, ISBN:9780511805769, 10.1017/cbo9780511805769
  2. Goedecker Stefan, Linear scaling electronic structure methods, 10.1103/revmodphys.71.1085
  3. Annett James F., Efficiency of algorithms for Kohn-Sham density functional theory, 10.1016/0927-0256(94)00013-3
  4. Bowler D. R., Choudhury R., Gillan M. J., Miyazaki T., Recent progress with large-scaleab initio calculations: the CONQUEST code, 10.1002/pssb.200541386
  5. D. G. Anderson, J. Assoc. Comput. Mach., 12, 547 (1965)
  6. Dederichs P. H., Zeller R., Self-consistency iterations in electronic-structure calculations, 10.1103/physrevb.28.5462
  7. Pulay Péter, Convergence acceleration of iterative sequences. the case of scf iteration, 10.1016/0009-2614(80)80396-4
  8. Kerker G. P., Efficient iteration scheme for self-consistent pseudopotential calculations, 10.1103/physrevb.23.3082
  9. Ho Kai-Ming, Ihm J., Joannopoulos J. D., Dielectric matrix scheme for fast convergence in self-consistent electronic-structure calculations, 10.1103/physrevb.25.4260
  10. Eyert V., A Comparative Study on Methods for Convergence Acceleration of Iterative Vector Sequences, 10.1006/jcph.1996.0059
  11. Gonze Xavier, Towards a potential-based conjugate gradient algorithm for order-Nself-consistent total energy calculations, 10.1103/physrevb.54.4383
  12. A. Sawamura, Mater. Trans., JIM, 40, 1186 (1999)
  13. Bowler D.R, Gillan M.J, An efficient and robust technique for achieving self consistency in electronic structure calculations, 10.1016/s0009-2614(00)00750-8
  14. Trellakis A., Galick A. T., Pacelli A., Ravaioli U., Iteration scheme for the solution of the two-dimensional Schrödinger-Poisson equations in quantum structures, 10.1063/1.365396
  15. Sawamura Akitaka, Kohyama Masanori, A Second-Variational Prediction Operator for Fast Convergence in Self-Consistent Electronic-Structure Calculations, 10.2320/matertrans.45.1422
  16. Auer J., Krotscheck E., A rapidly converging algorithm for solving the Kohn—Sham and related equations in electronic structure theory, 10.1016/s0010-4655(98)00202-1
  17. Auer J, Krotscheck E, Collective mode formulation of the response algorithm for solving Kohn–Sham equations, 10.1016/s0010-4655(02)00736-1
  18. Adler Stephen L., Quantum Theory of the Dielectric Constant in Real Solids, 10.1103/physrev.126.413
  19. Wiser Nathan, Dielectric Constant with Local Field Effects Included, 10.1103/physrev.129.62
  20. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  21. Ghosez Ph., Gonze X., Godby R. W., Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems, 10.1103/physrevb.56.12811
  22. Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.-M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez Ph., Raty J.-Y., Allan D.C., First-principles computation of material properties: the ABINIT software project, 10.1016/s0927-0256(02)00325-7
  23. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  24. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  25. Troullier N., Martins José Luriaas, Efficient pseudopotentials for plane-wave calculations, 10.1103/physrevb.43.1993
  26. Fuchs Martin, Scheffler Matthias, Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory, 10.1016/s0010-4655(98)00201-x