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<<<< 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

http://eagle.phys.utk.edu/pspfft/trac/

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