User menu

Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level

Bibliographic reference Audouze, Christophe ; Jollet, Francois ; Torrent, Marc ; Gonze, Xavier. Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 3, p. 035105 : 1-14 (2008)
Permanent URL
  1. Martin Richard M., Electronic Structure : Basic Theory and Practical Methods, ISBN:9780511805769, 10.1017/cbo9780511805769
  2. Baroni Stefano, Giannozzi Paolo, Testa Andrea, Green’s-function approach to linear response in solids, 10.1103/physrevlett.58.1861
  3. 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
  4. 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
  5. Gonze Xavier, Adiabatic density-functional perturbation theory, 10.1103/physreva.52.1096
  6. Gonze Xavier, Erratum: Adiabatic density-functional perturbation theory, 10.1103/physreva.54.4591
  7. Vanderbilt David, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, 10.1103/physrevb.41.7892
  8. 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
  9. 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
  10. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  11. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  12. Kresse G., Joubert D., From ultrasoft pseudopotentials to the projector augmented-wave method, 10.1103/physrevb.59.1758
  13. 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
  14. Torrent Marc, Jollet François, Bottin François, Zérah Gilles, Gonze Xavier, Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure, 10.1016/j.commatsci.2007.07.020
  15. Laasonen Kari, Pasquarello Alfredo, Car Roberto, Lee Changyol, Vanderbilt David, Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials, 10.1103/physrevb.47.10142
  16. Audouze Christophe, Jollet François, Torrent Marc, Gonze Xavier, Projector augmented-wave approach to density-functional perturbation theory, 10.1103/physrevb.73.235101
  17. Gonze Xavier, Perturbation expansion of variational principles at arbitrary order, 10.1103/physreva.52.1086
  18. Dal Corso Andrea, Pasquarello Alfredo, Baldereschi Alfonso, Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials, 10.1103/physrevb.56.r11369
  19. Dal Corso Andrea, Density-functional perturbation theory with ultrasoft pseudopotentials, 10.1103/physrevb.64.235118
  20. Umari P., Gonze Xavier, Pasquarello Alfredo, Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme, 10.1103/physrevb.69.235102
  21. 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
  22. 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