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Updated: May 31, 2026

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence.

Yan Alexander Wang¹, Chi Yung Yam, Ya Kun Chen

¹Department of Chemistry, University of British Columbia, Vancouver, BC, Canada. yawang@chem.ubc.ca

The Journal of Chemical Physics

|July 5, 2011

Summary

This summary is machine-generated.

New linear-expansion shooting techniques (LIST) accelerate self-consistent field (SCF) calculations. The indirect LIST (LISTi) method is most efficient, outperforming existing algorithms for SCF convergence.

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Area of Science:

Computational Chemistry
Quantum Chemistry

Background:

Self-consistent field (SCF) calculations are crucial for electronic structure determination.
Accelerating SCF convergence is essential for computational efficiency.

Purpose of the Study:

To develop novel algorithms for accelerating SCF convergence.
To compare the performance of new methods against existing techniques.

Main Methods:

Development of two linear-expansion shooting techniques (LIST): direct LIST (LISTd) and indirect LIST (LISTi).
Utilized a corrected Hohenberg-Kohn-Sham total energy density functional.
Performed case studies to evaluate algorithm performance.

Main Results:

LISTi demonstrated superior robustness and efficiency in accelerating SCF convergence.
LISTd showed advantages in the initial stages of SCF calculations.
LISTi outperformed Pulay's direct inversion in the iterative subspace (DIIS) and its energy-DIIS variants.

Conclusions:

LISTi is a highly effective algorithm for accelerating SCF convergence.
LISTd offers benefits in early-stage SCF computations.
The developed LIST algorithms provide significant improvements over traditional DIIS methods.