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Updated: Mar 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Iterative stochastic subspace self-consistent field method
Pierre-François Loos1,2, Jean-Louis Rivail3, Xavier Assfeld3
1Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, Toulouse, CNRS, UPS, France. loos@irsamc.ups-tlse.fr.
Abstract:
We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic "Divide & Conquer"-type approach. This new SCF algorithm is a simple variant of the usual SCF procedure and can be easily implemented in parallel. A detailed description of the algorithm is reported. We illustrate this new method on one-dimensional hydrogen chains and three-dimensional hydrogen clusters. Graphical Abstract Stochastic partition of the molecular orbitals.
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