4.2 Article

Functional constructions with specified functional derivatives

Journal

THEORETICAL CHEMISTRY ACCOUNTS
Volume 135, Issue 12, Pages -

Publisher

SPRINGER
DOI: 10.1007/s00214-016-2013-7

Keywords

Potential functionals; Specified functional derivatives; Orbital-free density functional theory; Pauli potential; Kinetic energy density functional

Funding

  1. Alexander von Humboldt foundation
  2. Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]
  3. NSERC
  4. Compute Canada

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A bifunctional construction depending on a specified density-potential pair and an approximate guiding electron density functional is presented. The proposed bifunctional construction properly transforms under homogeneous coordinate scaling and yields the specified functional derivative, which determines the electron density. Whereas the method is general and applicable to all functional types, it will prove especially helpful in the context of orbital-free density functional theory, where most existing approximate density functionals predict inaccurate potentials.

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