<<<< Self-Consistent Potential Correction Method >>>>
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter charge is applied to maintain overall neutrality, but the interaction of the artificially repeated charges has to be corrected, both in the total energy and in the one-electron eigenvalues and eigenstates. This becomes paramount in slab or wire calculations, where the jellium counter charge may induce spurious states in the vacuum. We present here a self-consistent potential correction scheme and provide successful tests of it for bulk and slab calculations.
1 How to cite:
1.1 For the main method
Mauricio Chagas da Silva, Michael Lorke, Bálint Aradi,
Meisam Farzalipour Tabriz, Thomas Frauenheim,
Angel Rubio, Dario Rocca, and Peter Deák
"Self-Consistent Potential Correction for Charged Periodic Systems"
Phys. Rev. Lett. 126, 076401 – Published 19 February 2021
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.126.076401
1.2 For the external libraries
1.2.1 Poisson Solver
"DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for
Electronic Structure Calculations in Vacuum and Solution"
James C. Womack, Lucian Anton, Jacek Dziedzic, Phil J. Hasnip,
Matt I. J. Probert, and Chris-Kriton Skylaris
J. Chem. Theory Comput. 2018, 14, 3, 1412–1432
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b01274
1.2.2 Isolate Potential
"Parallel FFT-based Poisson solver for isolated three-dimensional systems"
Reuben D.Budiardja and Christian Y.Cardalla
Computer Physics Communications
Volume 182, Issue 10, October 2011, Pages 2265-2275
https://doi.org/10.1016/j.cpc.2011.05.014
2 Getting the SCPC method
2.1 VASP-5.4.4
2.1.1 To obtain a copy of the method patch for VASP release 5.4.4, please contact
main authors by email.
2.1.2 You must have an official VASP license and you must have a valid academic
e-mail.
2.2 VASP-6.2.0
It is already implemented in the official version of VASP-6.2.0.
3 External libraries
3.1 To compile the SCPC method you should have installed the DL_MG and
PSPFFT libraries to solve the poisson equations and the isolate potential.
3.2 For the DL_MG (version 2.1.4), please visit the website
https://bitbucket.org/dlmgteam/dl_mg_code_public/src/master/
3.3 For the PSPFFT (1.0.1), please visit the website