Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Papers)
Development of a Highly Efficient Convergence Method for Self-Consistent Field Calculations combining Givens Rotation and Error Back-Propagation Algorithms
Rei OSHIMAHiromi NAKAI
Author information
JOURNAL FREE ACCESS FULL-TEXT HTML

2025 Volume 24 Issue 1 Pages 36-38

Details
Abstract

We have recently proposed a highly efficient convergence method for self-consistent (SCF) calculations combining Givens rotation and error back-propagation (EBP) algorithms, referred to as direct Givens rotation (DGR) method [J. Chem. Phys. 162, 014108 (2025)]. The Givens rotation corresponds to unitary transformations that guarantee the orthogonality of molecular orbitals. Complicated gradients constructed through sequential Givens rotations were computed using the EBP technique without deriving explicit forms. This article reviews the proposed DGR method and compares it with conventional methods such as the standard SCF procedure, the second-order SCF method, and the direct inversion in iterative subspace technique for H2O molecule. The DGR method exhibited a convergence speed comparable to that of the SOSCF method while achieving a lower and more reliable energy.

Fullsize Image
Content from these authors
© 2025 Society of Computer Chemistry, Japan
Previous article
feedback
Top
OSZAR »