Local Pseudopotentials

Bulk-derived local pseudopotentials (BLPSs)

We have developed BLPSs for a variety of main group elements. They are local pseudopotentials with good transferability and accuracy, compared against nonlocal pseudopotentials. The procedure for building these BLPSs^1-2 and their quality have been discussed in detail.^1-4

Downloads

• BLPS files generated in our group can be found on Github: https://github.com/EACcodes/local-pseudopotentials 
• Code and instructions for generating BLPSs are also available: https://github.com/EACcodes/BLPSGenerator

Description of the formats:

*.lda.lps files: the first seven lines are used by ABINIT. The potential starts from the eighth line all the way to the end, with the format as ‘line index, radial coordinate, potential’ for each line, all in atomic units.

*.lda.recpot files: the ‘START COMMENT … END COMMENT’ part is used by CASTEP code. The next line with ‘3 5’ is also for CASTEP. The next line is the outermost q value of the uniform radial mesh. The following lines are the potential, V(q), in which the first data point is defined as V(q)+4*pi*Z/q^2 (equation (3) in Ref. [2]), where Z is the pseudo-atom charge (e.g. Z=3 for aluminum). The rest of the data are just the V(q). All are in units of eV and Angstrom.

Globally optimized local pseudopotentials (goLPSs)

The goLPS strategy incorporates force-matching to improve predictions for both solids and liquids.⁵ 

Downloads

• goLPS files are available on Github: https://github.com/EACcodes/local-pseudopotentials 
• Code for generating goLPSs may be found here: https://github.com/EACcodes/goLPS

References

1. B. Zhou, Y. A. Wang, and E.A. Carter, “Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment,” Phys. Rev. B, 69 125109 (2004). doi: 10.1103/PhysRevB.69.125109
2. C. Huang and E. A. Carter, “Transferable local pseudopotentials for magnesium, aluminum and silicon,” Phys. Chem. Chem. Phys., 10, 7109 (2008). doi: 10.1039/b810407g
3. C. Huang and E. A. Carter, “Nonlocal orbital-free kinetic energy density functional for semiconductors,” Phys. Rev. B, 81, 045206 (2010). (Editor’s Suggestion) doi: 10.1103/PhysRevB.81.045206
4. J. Xia, C. Huang, I. Shin, and E. A. Carter, “Can orbital-free density functional theory simulate molecules?,” J. Chem. Phys., 136, 084102 (2012). (Cover Article) doi: 10.1063/1.3685604
5. B. G. del Rio, J. M. Dieterich, and E. A. Carter, “Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids”, J. Chem. Theory Comput., 13, 3684 (2017). doi: 10.1021/acs.jctc.7b00565