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Advanced correlation functionals: application to bulk materials and localized systems.

P García-González1, J J Fernández, Andrea Marini

  • 1Departamento de Física Fundamental, Universidad Nacional de Educación a Distancia, Apartado 60.141, E-28080 Madrid, Spain.

The Journal of Physical Chemistry. A
|October 13, 2007
PubMed
Summary
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The adiabatic connection fluctuation dissipation theorem (ACFDT) accurately calculates correlation energies. This method shows promise for systems where standard density functional theory methods fail, such as van der Waals complexes.

Area of Science:

  • Quantum Chemistry
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • Time-dependent density functional theory (TDDFT) is a common method for calculating excited-state properties.
  • The adiabatic connection fluctuation dissipation theorem (ACFDT) is a less-known but accurate approach for determining correlation energies.

Purpose of the Study:

  • To investigate the performance of the ACFDT for calculating correlation energies in bulk solids and jellium clusters.
  • To demonstrate the reliability of ACFDT and its potential for systems where standard TDDFT methods are insufficient.

Main Methods:

  • Utilizing the adiabatic connection fluctuation dissipation theorem (ACFDT) within a time-dependent density functional theory (TDDFT) framework.
  • Applying the ACFDT to model systems including bulk solids and jellium clusters.

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Main Results:

  • The ACFDT accurately calculates correlation energies for the studied systems.
  • The results validate the reliability and accuracy of the ACFDT scheme.
  • Demonstrated the potential of ACFDT for challenging electronic systems.

Conclusions:

  • ACFDT is a reliable and accurate method for calculating correlation energies.
  • ACFDT offers a viable alternative to standard TDDFT for weakly bound systems and van der Waals complexes.
  • This study paves the way for broader applications of ACFDT in computational materials science.