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A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities

Kati Finzel (UGent) , Paul W Ayers and Patrick Bultinck (UGent)
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Abstract
A simple algorithm for the Kohn-Sham inversion problem is presented. The method is found to converge toward a nearby v-representable Kohn-Sham density irrespective of the fact whether the initial target density has been v-representable or not. For the proposed procedure, the target density can be of general nature. The algorithm can handle Hartree-Fock and post-Hartree-Fock, spin-unpolarized and polarized states equally well. Additionally, experimental densities and even general gedanken densities can be treated. The algorithm is easy to implement and does not require an additional procedure to adjust eigenvalues.
Keywords
EXCHANGE-CORRELATION POTENTIALS, ELECTRON-DENSITIES, WAVE-FUNCTIONS, CORRELATION ENERGIES, GROUND-STATE, SQUARE-ROOT, FUNCTIONALS, CONSTRUCTION, EQUATION, Kohn-Sham potential, Kohn-Sham inversion procedure, Target density, Gedanken densities

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Citation

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Chicago
Finzel, Kati, Paul W Ayers, and Patrick Bultinck. 2018. “A Simple Algorithm for the Kohn-Sham Inversion Problem Applicable to General Target Densities.” Theoretical Chemistry Accounts 137 (3).
APA
Finzel, K., Ayers, P. W., & Bultinck, P. (2018). A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities. THEORETICAL CHEMISTRY ACCOUNTS, 137(3).
Vancouver
1.
Finzel K, Ayers PW, Bultinck P. A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities. THEORETICAL CHEMISTRY ACCOUNTS. 2018;137(3).
MLA
Finzel, Kati, Paul W Ayers, and Patrick Bultinck. “A Simple Algorithm for the Kohn-Sham Inversion Problem Applicable to General Target Densities.” THEORETICAL CHEMISTRY ACCOUNTS 137.3 (2018): n. pag. Print.
@article{8557685,
  abstract     = {A simple algorithm for the Kohn-Sham inversion problem is presented. The method is found to converge toward a nearby v-representable Kohn-Sham density irrespective of the fact whether the initial target density has been v-representable or not. For the proposed procedure, the target density can be of general nature. The algorithm can handle Hartree-Fock and post-Hartree-Fock, spin-unpolarized and polarized states equally well. Additionally, experimental densities and even general gedanken densities can be treated. The algorithm is easy to implement and does not require an additional procedure to adjust eigenvalues.},
  articleno    = {30},
  author       = {Finzel, Kati and Ayers, Paul W and Bultinck, Patrick},
  issn         = {1432-881X},
  journal      = {THEORETICAL CHEMISTRY ACCOUNTS},
  keywords     = {EXCHANGE-CORRELATION POTENTIALS,ELECTRON-DENSITIES,WAVE-FUNCTIONS,CORRELATION ENERGIES,GROUND-STATE,SQUARE-ROOT,FUNCTIONALS,CONSTRUCTION,EQUATION,Kohn-Sham potential,Kohn-Sham inversion procedure,Target density,Gedanken densities},
  language     = {eng},
  number       = {3},
  pages        = {6},
  title        = {A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities},
  url          = {http://dx.doi.org/10.1007/s00214-018-2209-0},
  volume       = {137},
  year         = {2018},
}

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