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Simple implementation of complex functionals: scaled self-consistency.

Matheus P Lima1, Luana S Pedroza, Antonio J R da Silva

  • 1Instituto de Física, Universidade de São Paulo, Caixa Postal 66318, 05315-970 São Paulo, São Paulo, Brazil.

The Journal of Chemical Physics
|April 21, 2007
PubMed
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We present three approximate methods for implementing complex density functionals. Scaled approaches, a novel method, outperform post-LDA methods and improve eigenvalues and orbitals for efficient, reliable calculations.

Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Density-Functional Theory

Background:

  • Implementing complex density functionals is computationally demanding.
  • Approximate schemes are needed for practical applications in electronic structure calculations.

Purpose of the Study:

  • To explore and compare three approximate schemes for implementing complex density functionals.
  • To provide a rigorous theoretical basis for scaled approaches.
  • To introduce a novel local scaling approach.

Main Methods:

  • Post-local-density approximation (LDA) evaluation.
  • Global scaling of the simple functional's potential.
  • Local scaling of the simple functional's potential.
  • Comparison with fully self-consistent calculations for various approximations and systems.

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Main Results:

  • Scaled approaches are, on average, superior to post-LDA methods.
  • Scaled approaches provide corrections to eigenvalues and orbitals, unlike post-LDA methods.
  • The proposed local scaling method offers a new avenue for functional implementation.

Conclusions:

  • Scaled self-consistency enables efficient and reliable implementation of complex density functionals.
  • These methods offer a practical path towards unprecedented functional complexity.
  • The rigorous derivation and validation of scaled approaches advance density-functional theory.