User menu

Projector augmented-wave approach to density-functional perturbation theory

Bibliographic reference Audouze, Christophe ; Jollet, Francois ; Torrent, Marc ; Gonze, Xavier. Projector augmented-wave approach to density-functional perturbation theory. In: Physical review. B, Condensed matter and materials physics, Vol. 73, no. 23, p. 235101 : 1-18 (2006)
Permanent URL
  1. Martin Richard M., Electronic Structure : Basic Theory and Practical Methods, ISBN:9780511805769, 10.1017/cbo9780511805769
  2. Hamann D. R., Schlüter M., Chiang C., Norm-Conserving Pseudopotentials, 10.1103/physrevlett.43.1494
  3. Kleinman Leonard, Bylander D. M., Efficacious Form for Model Pseudopotentials, 10.1103/physrevlett.48.1425
  4. Gonze Xavier, Stumpf Roland, Scheffler Matthias, Analysis of separable potentials, 10.1103/physrevb.44.8503
  5. Vanderbilt David, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, 10.1103/physrevb.41.7892
  6. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  7. Kresse G., Joubert D., From ultrasoft pseudopotentials to the projector augmented-wave method, 10.1103/physrevb.59.1758
  8. Holzwarth N. A. W., Matthews G. E., Dunning R. B., Tackett A. R., Zeng Y., Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids, 10.1103/physrevb.55.2005
  9. Baroni Stefano, Giannozzi Paolo, Testa Andrea, Green’s-function approach to linear response in solids, 10.1103/physrevlett.58.1861
  10. Baroni Stefano, de Gironcoli Stefano, Dal Corso Andrea, Giannozzi Paolo, Phonons and related crystal properties from density-functional perturbation theory, 10.1103/revmodphys.73.515
  11. Gonze Xavier, Rignanese Gian-Marco, Caracas Razvan, First-principle studies of the lattice dynamics of crystals, and related properties, 10.1524/zkri.220.5.458.65077
  12. Gonze Xavier, Adiabatic density-functional perturbation theory, 10.1103/physreva.52.1096
  13. Gonze Xavier, Erratum: Adiabatic density-functional perturbation theory, 10.1103/physreva.54.4591
  14. Gonze Xavier, Perturbation expansion of variational principles at arbitrary order, 10.1103/physreva.52.1086
  15. Gonze Xavier, Allan Douglas C., Teter Michael P., Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory, 10.1103/physrevlett.68.3603
  16. Gonze Xavier, Lee Changyol, Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, 10.1103/physrevb.55.10355
  17. Gonze X., Vigneron J.-P., Density-functional approach to nonlinear-response coefficients of solids, 10.1103/physrevb.39.13120
  18. Gonze X., Vigneron J. -P., Erratum: Density-functional approach to nonlinear-response coefficients of solids, 10.1103/physrevb.44.3494.2
  19. Scandolo Sandro, Giannozzi Paolo, Cavazzoni Carlo, de Gironcoli Stefano, Pasquarello Alfredo, Baroni Stefano, First-principles codes for computational crystallography in the Quantum-ESPRESSO package, 10.1524/zkri.220.5.574.65062
  20. Dal Corso Andrea, Pasquarello Alfredo, Baldereschi Alfonso, Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials, 10.1103/physrevb.56.r11369
  21. Dal Corso Andrea, Density-functional perturbation theory with ultrasoft pseudopotentials, 10.1103/physrevb.64.235118
  22. Savrasov S. Yu., Linear response calculations of lattice dynamics using muffin-tin basis sets, 10.1103/physrevlett.69.2819
  23. Savrasov Sergej Y., Program LMTART for electronic structure calculations, 10.1524/zkri.220.5.555.65067
  24. Yu Rici, Krakauer H., Linear-response calculations within the linearized augmented plane-wave method, 10.1103/physrevb.49.4467
  25. Heid R., Bohnen K.-P., Linear response in a density-functional mixed-basis approach, 10.1103/physrevb.60.r3709
  26. Umari P., Gonze Xavier, Pasquarello Alfredo, Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme, 10.1103/physrevb.69.235102
  27. Debernardi Alberto, Baroni Stefano, Third-order density-functional perturbation theory: A practical implementation with applications to anharmonic couplings in Si, 10.1016/0038-1098(94)90654-8
  28. Debernardi Alberto, Baroni Stefano, Molinari Elisa, Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory, 10.1103/physrevlett.75.1819
  29. A. Debernardi, Phys. Rev. B, 57, 12 (1998)
  30. Dal Corso Andrea, Pasquarello Alfredo, Baldereschi Alfonso, Car Roberto, Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids, 10.1103/physrevb.53.1180
  31. Deinzer G., Strauch D., Raman tensor calculated from the2n+1theorem in density-functional theory, 10.1103/physrevb.66.100301
  32. Deinzer G., Birner G., Strauch D., Ab initiocalculation of the linewidth of various phonon modes in germanium and silicon, 10.1103/physrevb.67.144304
  33. Deinzer G., Schmitt M., Mayer A. P., Strauch D., Intrinsic lifetimes and anharmonic frequency shifts of long-wavelength optical phonons in polar crystals, 10.1103/physrevb.69.014304
  34. Deinzer G., Strauch D., Two-phonon infrared absorption spectra of germanium and silicon calculated from first principles, 10.1103/physrevb.69.045205
  35. 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
  36. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  37. de Gironcoli Stefano, Lattice dynamics of metals from density-functional perturbation theory, 10.1103/physrevb.51.6773
  38. Hamann D. R., Wu Xifan, Rabe Karin M., Vanderbilt David, Metric tensor formulation of strain in density-functional perturbation theory, 10.1103/physrevb.71.035117
  39. Hamann D. R., Rabe Karin M., Vanderbilt David, Generalized-gradient-functional treatment of strain in density-functional perturbation theory, 10.1103/physrevb.72.033102
  40. Gonze Xavier, First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm, 10.1103/physrevb.55.10337
  41. 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