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Scaling Hypothesis for Corrections To Total-energy and Stress in Plane-wave-based Ab-initio Calculations

Bibliographic reference Rignanese, Gian-Marco ; Ghosez, P. ; Charlier, Jean-Christophe ; Michenaud, Jean-Pierre ; Gonze, Xavier. Scaling Hypothesis for Corrections To Total-energy and Stress in Plane-wave-based Ab-initio Calculations. In: Physical Review. B, Condensed Matter, Vol. 52, no. 11, p. 8160-8178 (1995)
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  1. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  2. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  3. Nielsen O. H., Martin Richard M., First-Principles Calculation of Stress, 10.1103/physrevlett.50.697
  4. Nielsen O. H., Martin Richard M., Quantum-mechanical theory of stress and force, 10.1103/physrevb.32.3780
  5. Nielsen O. H., Martin Richard M., Stresses in semiconductors:Ab initiocalculations on Si, Ge, and GaAs, 10.1103/physrevb.32.3792
  6. Monkhorst Hendrik J., Pack James D., Special points for Brillouin-zone integrations, 10.1103/physrevb.13.5188
  7. Cheng C, Needs R J, Heine V, Inter-layer interactions and the origin of SiC polytypes, 10.1088/0022-3719/21/6/012
  8. Dacosta P Gomes, Nielsen O H, Kunc K, Stress theorem in the determination of static equilibrium by the density functional method, 10.1088/0022-3719/19/17/012
  9. Froyen S, Cohen M L, Structural properties of NaCl and KCl under pressure, 10.1088/0022-3719/19/15/009
  10. Francis G P, Payne M C, Finite basis set corrections to total energy pseudopotential calculations, 10.1088/0953-8984/2/19/007
  11. Pulay P., Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules : I. Theory, 10.1080/00268976900100941
  12. Teter Michael P., Payne Michael C., Allan Douglas C., Solution of Schrödinger’s equation for large systems, 10.1103/physrevb.40.12255
  13. Payne M. C., Teter M. P., Allan D. C., Arias T. A., Joannopoulos J. D., Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients, 10.1103/revmodphys.64.1045
  14. Ceperley D. M., Alder B. J., Ground State of the Electron Gas by a Stochastic Method, 10.1103/physrevlett.45.566
  15. Hamann D. R., Generalized norm-conserving pseudopotentials, 10.1103/physrevb.40.2980
  16. Ph. Ghosez, Ferroelectrics, 153, 91 (1994)
  17. Cohen Ronald E., Origin of ferroelectricity in perovskite oxides, 10.1038/358136a0
  18. Ghosez Ph., Gonze X., Lambin Ph., Michenaud J.-P., Born effective charges of barium titanate: Band-by-band decomposition and sensitivity to structural features, 10.1103/physrevb.51.6765
  19. Vanderbilt David, Absence of large compressive stress on Si(111), 10.1103/physrevlett.59.1456