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On the Correlation Potential in Frozen-Density Embedding Theory.
Journal article

On the Correlation Potential in Frozen-Density Embedding Theory.

  • Wesolowski TA Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.
  • 2020-09-28
Published in:
  • Journal of chemical theory and computation. - 2020
Physical and Theoretical Chemistry
Computer Science Applications
English The correlation functional Ec[ρ] known in Levy's constrained search formulation of density functional theory is also one of the components of the energy functional in frozen-density embedding theory (FDET) [Wesolowski Phys. Rev. A, 77, 2008, 012504] if the embedded wave function has the single-determinant form. The relation between the FDET energy and quantities available from an auxiliary system is derived. In the auxiliary system, Ec[ρ] and its functional derivative (correlation potential) are entirely neglected. The relation is exact up to the quadratic term in density changes caused by electron-electron correlation. It is discussed in view of its practical applications in modeling an electronic structure of embedded species.
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  • English
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https://sonar.ch/global/documents/170917
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