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Related Experiment Video

Updated: Jun 2, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Robust acceleration of self consistent field calculations for density functional theory.

K Baarman¹, T Eirola, V Havu

¹Department of Mathematics and Systems Analysis, Aalto University School of Science, Espoo, Finland. kurt.baarman@tkk.fi

The Journal of Chemical Physics

|April 12, 2011

Summary

The type 2 Broyden secant method offers a robust solution for self-consistent field problems in density functional theory. This method ensures reliable convergence across diverse problems and simplifies spin-polarized calculations.

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Area of Science:

Computational Physics
Quantum Chemistry
Materials Science

Background:

Self-consistent field (SCF) calculations are fundamental in electronic structure theory.
Convergence issues in SCF methods can hinder computational efficiency.
Density functional theory (DFT) relies on iterative SCF procedures.

Purpose of the Study:

To introduce and validate the type 2 Broyden secant method as a general-purpose mixer for SCF problems.
To demonstrate the robustness and broad applicability of the Broyden method in DFT.
To present a novel spin transformation for simplifying spin-polarized calculations.

Main Methods:

Direct mixing of electronic density approximations.
Implementation of the type 2 Broyden secant method.
Development of a spin transformation for spin-polarized systems.

Main Results:

The Broyden method achieves reliable convergence for a wide range of DFT problems and parameter choices.
A single set of mixing parameters yields good results across various systems.
The spin transformation effectively integrates spin-polarized problems into standard fixed-point iteration formalisms.

Conclusions:

The type 2 Broyden secant method is a powerful and versatile tool for accelerating SCF convergence in DFT.
The proposed spin transformation simplifies the treatment of spin-polarized electronic structures.
This approach enhances the efficiency and applicability of DFT calculations.