Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials’ transferability, either in semilocal or fully separable form, by means of simple tests carried out for the free atom. Various parameterizations of the local-density approximation and the generalized gradient approximation for exchange and correlation are implemented.

References in zbMATH (referenced in 10 articles )

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  1. Michaud-Rioux, Vincent; Zhang, Lei; Guo, Hong: RESCU: a real space electronic structure method (2016)
  2. Soba, Alejandro; Bea, Edgar Alejandro; Houzeaux, Guillaume; Calmet, Hadrien; Cela, José María: Real-space density functional theory and time dependent density functional theory using finite/infinite element methods (2012)
  3. He, Lianhua; Zhou, Aihui: Convergence and complexity of adaptive finite element methods for elliptic partial differential equations (2011)
  4. Noffsinger, Jesse; Giustino, Feliciano; Malone, Brad D.; Park, Cheol-Hwan; Louie, Steven G.; Cohen, Marvin L.: EPW: a program for calculating the electron-phonon coupling using maximally localized Wannier functions (2010)
  5. Keith, J. Brandon; Fennick, Jacob R.; Junkermeier, Chad E.; Nelson, Daniel R.; Lewis, James P.: A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in fireball (2009) ioport
  6. Kenny, S. D.; Horsfield, A. P.: Plato: A localised orbital based density functional theory code (2009)
  7. Yin, Wan-Jian; Gong, Xin-Gao: Hybridized kinetic energy functional for orbital-free density functional method (2009)
  8. Kim, Eunja; Chen, Changfeng: Calculation of bulk modulus for highly anisotropic materials (2004)
  9. Holzwarth, N. A. W.; Tackett, A. R.; Matthews, G. E.: A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions (2001)
  10. Fuchs, Martin; Scheffler, Matthias: Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory (1999)