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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

iOI: An Iterative Orbital Interaction Approach for Solving the Self-Consistent Field Problem.

Zikuan Wang¹, Wenjian Liu¹

¹Qingdao Institute for Theoretical and Computational Sciences, Institute of Frontier and Interdisciplinary Science, Shandong University, Qingdao, Shandong 266237, P. R. China.

Journal of Chemical Theory and Computation

|July 9, 2021

Summary

This summary is machine-generated.

A novel iterative orbital interaction (iOI) method efficiently solves quantum chemistry problems by dividing systems and automatically adjusting subsystem sizes for accurate wave function convergence. This approach yields localized molecular orbitals for further calculations.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Theoretical Chemistry

Background:

The self-consistent field (SCF) problem is central to quantum chemistry calculations.
Fragment-based methods offer a way to tackle large molecular systems.
Existing methods may lack automatic determination of subsystem sizes or wave function partitioning.

Purpose of the Study:

To introduce a new iterative orbital interaction (iOI) approach for solving the SCF problem.
To develop a bottom-up computational strategy that partitions both energy and wave function.
To enable automatic determination of subsystem sizes for efficient convergence.

Main Methods:

The iterative orbital interaction (iOI) method is proposed.
It employs a bottom-up strategy, dividing the system into smaller fragments.
Subsystem sizes are iteratively merged until the wave function converges to a specified accuracy.

Main Results:

The iOI approach successfully solves the self-consistent field problem.
It provides a natural way to obtain orthonormal occupied and virtual localized molecular orbitals.
The method demonstrates efficient convergence by automatically adjusting subsystem sizes.

Conclusions:

The iterative orbital interaction (iOI) method is a viable fragment-based approach for quantum chemistry.
It offers an advantage in automatically determining subsystem sizes for wave function convergence.
The obtained localized molecular orbitals are suitable for various post-SCF calculations.