Designing Pseudopotentials

Pseudopotentials have greatly improved efficiency of DFT calculations by reducing the number of electronic states to be treated in the KS calculations. This is achieved by assuming that the "core" electrons' screening and scattering properties are generally invariant with the changes in the bonding nature of an atom. Our group has establshed means of improving transferability of these pseudopotentials across different atomic oxidation states and bonding environments. Here we provide a database of pseudopotentials in both the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA) frameworks generated using the Rappe-Rabe-Kaxiras-Joannopoulos (RRKJ) method and employing augmentation functions, which we call as designed non-local pseudopotentials.


Go to PZLDA PSP database

Go to PBEGGA PSP database

Go to comprehensive PSP database (under construction)

Doug Allan's Atomic PSP Package Note PDF

Related publications

  • W. A. Al-Saidi, E. J. Walter, and A. M. Rappe, "Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations", Phys. Rev. B 77, 075112 (1-10) (2008). PDF
  • I. Grinberg, N. J. Ramer, and A. M. Rappe, "Quantitative criteria for transferable pseudopotentials in density functional theory'', Phys. Rev. B 63, 201102 (1-4) (2001). PDF
  • I. Grinberg, N. J. Ramer, and A. M. Rappe, "Accurate construction of transition metal pseudopotentials for oxides'', AIP Conf. Proc. 582, 211-217 (2001). PDF
  • I. Grinberg, N. J. Ramer, and A. M. Rappe, "Transferable relativistic Dirac-Slater pseudopotentials'', Phys. Rev. B 62, 2311-2314 (2000). PDF
  • N. J. Ramer and A. M. Rappe, "Designed Nonlocal Pseudopotentials for Enhanced Transferability'', Phys. Rev. B 59, 12471-12478 (1999). PDF
  • S. P. Lewis, C. Wei, E. J. Mele, and A. M. Rappe, "Efficient scaling of calculations involving separable nonlocal pseudopotentials", Phys. Rev. B 58, 3482-5 (1998). PDF
  • T. Sasaki, A. M. Rappe, and S. G. Louie, "Ab initio optimized pseudopotential calculations of magnetic systems", Phys. Rev. B 52, 12760-5 (1995). PDF
  • T. Sasaki, A. M. Rappe, and S. G. Louie, "Application of the soft-core type pseudopotential to magnetic systems", Sci. Rep. RITU A39, 37-8 (1993). PDF
  • A. M. Rappe, A. dal Pino Jr. M. Needels and J. D. Joannopoulos, "Mixed-basis pseudopotential method applied to iterative diagonalization techniques", Phys. Rev. B 46, 7353-7 (1992). PDF
  • A. M. Rappe and J. D. Joannopoulos, "The design of convergent and transferable pseudopotentials", Computer Simulation in Materials Science (Kluwer, the Netherlands, 1991), pp. 409-22. PDF
  • A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, "Optimized pseudopotentials", Phys. Rev. B Rapid Comm. 41, 1227-1230 (1990). PDF Erratum Phys. Rev. B 44, 13175 (1991).PDF