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Correlation Energies from the Two-Component Random Phase Approximation.

Michael Kühn¹

¹Institut für Physikalische Chemie, Karlsruher Institut für Technologie , Kaiserstraße 12, 76131 Karlsruhe, Germany.

Journal of Chemical Theory and Computation

|November 19, 2015

Summary

This summary is machine-generated.

This study derives correlation energy using two-component random phase approximation with spin-orbit effects. The method accurately calculates properties of heavy molecules and isomers, showing good agreement with experimental data.

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Area of Science:

Computational chemistry
Quantum chemistry
Relativistic effects

Background:

Accurate calculation of electron correlation is crucial for predicting molecular properties.
Spin-orbit effects become significant for heavy elements and require specialized theoretical treatment.
Existing methods may not fully capture relativistic correlation effects in heavy systems.

Purpose of the Study:

To derive and implement a theoretical framework for correlation energy within a two-component random phase approximation that includes spin-orbit effects.
To apply this new method to calculate structural and energetic properties of heavy molecules.
To validate the method by comparing its predictions with other theoretical approaches and experimental data.

Main Methods:

Derivation of correlation energy using two-component random phase approximation (RPA) with spin-orbit effects.
Rewriting the plasmon equation in terms of matrix traces for closed-shell systems.
Implementation of the method within the TURBOMOLE program suite using resolution of the identity approximation.
Kohn-Sham reference-state calculations with effective-core potentials.

Main Results:

The derived correlation energy expression is implemented and applied to heavy diatomic molecules.
Calculations of equilibrium distances and vibrational frequencies for heavy diatomics were performed.
Relative energies of Pb6 isomers (Oh-, D4h-, C5v-symmetric) were computed, demonstrating the method's efficiency.
Comparison of RPA results with other two-component, scalar relativistic methods, and experimental data.

Conclusions:

The developed two-component RPA method accurately accounts for spin-orbit effects in correlation energy calculations.
The implementation provides a reliable tool for studying heavy elements where relativistic effects are prominent.
The method shows good agreement with experimental data and offers a valuable alternative to existing computational approaches.