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The exchange-correlation potential in ab initio density functional theory.

Rodney J Bartlett1, Ireneusz Grabowski, So Hirata

  • 1Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA.

The Journal of Chemical Physics
|March 3, 2005
PubMed
Summary
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This study derives an orbital-dependent exchange-correlation potential for density functional theory from coupled-cluster and many-body perturbation theories. The new ab initio method offers coupled-cluster accuracy for electronic energies.

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Density Functional Theory (DFT) relies on approximations for the exchange-correlation potential.
  • Coupled-Cluster (CC) theory and Many-Body Perturbation Theory (MBPT) offer accurate, albeit computationally expensive, electronic structure calculations.

Purpose of the Study:

  • To derive an orbital-dependent exchange-correlation potential for DFT from first principles.
  • To establish a rigorous connection between CC/MBPT and DFT.
  • To develop a computationally feasible method with high accuracy.

Main Methods:

  • Derivation of the local exchange-correlation potential from CC and MBPT.
  • Utilizing the density condition within Kohn-Sham theory.
  • Employing Fock matrix elements and infinite-order semicanonical transformations.

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Main Results:

  • The derived ab initio correlation potential exhibits correct behavior compared to Quantum Monte Carlo calculations.
  • The new method ensures convergence to the exact correlation and basis set limits.
  • Energies obtained are comparable to CC accuracy and superior to standard MP2.

Conclusions:

  • The developed method provides a rigorous and accurate exchange-correlation functional for DFT.
  • This approach bridges the gap between accurate wave function methods and DFT.
  • It offers a pathway to achieve high-accuracy electronic structure calculations within a DFT framework.