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Crystal Field Theory - Octahedral Complexes02:58

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Crystal Field Theory
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A MinMax self-consistent-field approach for auxiliary density functional theory.

Andreas M Köster1, Jorge M Del Campo, Florian Janetzko

  • 1Departamento de Quimica, CINVESTAV, Avenida Instituto Politecnico Nacional 2508, A.P. 14-740, Mexico D.F. 07000, Mexico. akoster@cinvestav.mx

The Journal of Chemical Physics
|March 26, 2009
PubMed
Summary

A new MinMax self-consistent-field (SCF) approach in auxiliary density functional theory uses fitting coefficients to guide convergence. An efficient in-core direct inversion of the iterative subspace (DIIS) algorithm handles large systems and fractional occupations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Self-consistent-field (SCF) methods are crucial for electronic structure calculations.
  • Convergence challenges exist in large-scale SCF calculations.
  • Auxiliary density functional theory (ADFT) offers a framework for efficient computations.

Purpose of the Study:

  • To develop a robust and efficient SCF approach for large quantum systems.
  • To improve the convergence behavior of SCF calculations.
  • To extend the applicability of SCF methods to systems with fractional electron occupations.

Main Methods:

  • Derivation of a MinMax self-consistent-field (SCF) approach within auxiliary density functional theory (ADFT).
  • Utilizing variational fitting of the Coulomb potential to derive guiding fitting coefficients for SCF convergence.
  • Implementation of an in-core direct inversion of the iterative subspace (DIIS) algorithm with reduced memory requirements.

Main Results:

  • Demonstrated that fitting coefficients from variational Coulomb potential fitting can guide SCF convergence.
  • Presented an in-core DIIS algorithm with significantly reduced memory demand, enabling calculations for very large systems (tens of thousands of functions).
  • Successfully treated systems with fractional occupation numbers due to a novel DIIS error definition.

Conclusions:

  • The MinMax SCF approach, guided by fitting coefficients, enhances convergence in ADFT.
  • The in-core DIIS method provides a memory-efficient solution for large-scale electronic structure calculations.
  • The developed methodology broadens the scope of SCF calculations to include systems with fractional electron occupations.