Pseudopotential Design
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