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Updated: Aug 3, 2025

Non-equilibrium Microwave Plasma for Efficient High Temperature Chemistry

Non-equilibrium Microwave Plasma for Efficient High Temperature Chemistry

Published on: August 1, 2017

Higher-order Rayleigh-quotient gradient effect on electron correlations.

Yanoar Pribadi Sarwono¹, Rui-Qin Zhang¹

¹Department of Physics, City University of Hong Kong, Hong Kong SAR, People's Republic of China.

The Journal of Chemical Physics

|April 8, 2023

Summary

This summary is machine-generated.

This study introduces a higher-order residual method to improve the understanding of electron correlation in many-electron systems. This approach enhances accuracy, speeds up calculations, and better predicts electron binding and localization.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Published on: May 27, 2020

Area of Science:

Quantum Chemistry
Computational Physics

Background:

Accurate calculation of electron correlation in many-electron systems remains a challenge due to the lack of exact solutions to the Schrödinger equation.
Standard methods often struggle to fully capture the complex interactions and correlations between electrons.

Purpose of the Study:

To develop and present a novel method for calculating correlation-induced changes in many-electron systems.
To improve the accuracy and efficiency of quantum mechanical calculations by addressing limitations of standard residuals.

Main Methods:

Implementation of a higher-order residual method within the Rayleigh quotient minimization framework.
Iterative search for lowest eigenpairs in a subspace including the wave function, its gradient, and the higher-order residual.
Correction of correlation energy components using the higher-order residual.

Main Results:

Significant improvements in calculation performance, including reduced iterations, faster convergence, and decreased elapsed time.
Enhanced accuracy in satisfying the correlation virial theorem.
Demonstrated improvement in electron binding energy and electron localization.

Conclusions:

The higher-order residual method offers a substantial advancement over standard approaches for studying electron correlation.
This method leads to more accurate predictions of electron distribution, binding energies, and interelectron interactions.
The findings pave the way for more precise quantum chemical calculations of complex systems.