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Universal nature of different methods of obtaining the exact Kohn–Sham exchange-correlation potential for a given density

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  • معلومة اضافية
    • بيانات النشر:
      IOP Publishing, 2019.
    • الموضوع:
      2019
    • نبذة مختصرة :
      An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of approximate functionals and the corresponding potentials. Besides its practical usefulness, such a construction by itself is a challenging inverse problem. Over the past three decades, many seemingly disjoint methods have been proposed to solve this problem. We show that these emanate from a single algorithm based on the Euler equation for the density. This provides a mathematical foundation for all different density-based methods that are used to construct the KS system from a given density and reveals their universal character.
      Comment: 10 pages, 4 figures
    • ISSN:
      1361-6455
      0953-4075
    • Rights:
      OPEN
    • الرقم المعرف:
      edsair.doi.dedup.....e851109fc4d2d5d4c726672cdcebf364