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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation.

Maria Hellgren¹, Daniel R Rohr, E K U Gross

¹Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120 Halle (Saale), Germany. hellgren@mpi-halle.de

The Journal of Chemical Physics

|January 28, 2012

Summary

This summary is machine-generated.

The random phase approximation (RPA) accurately models correlation potentials for H(2) and LiH molecules but misses a key feature for preserving charge at dissociation. However, RPA improves total energy by eliminating fractional spin errors.

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Area of Science:

Quantum Chemistry
Computational Physics
Density Functional Theory

Background:

Accurate correlation potentials are crucial for describing molecular behavior in density functional theory (DFT).
The random phase approximation (RPA) is a method used to approximate these potentials.
Understanding the limitations of RPA is essential for developing more accurate theoretical models.

Purpose of the Study:

To calculate self-consistent correlation potentials for H(2) and LiH using RPA.
To analyze the accuracy of RPA potentials, particularly concerning charge preservation and energy functionals.
To investigate RPA's performance in the dissociation limit and its impact on fractional spin errors.

Main Methods:

Self-consistent calculations of correlation potentials within the random phase approximation (RPA).
Analysis of the RPA energy functional with respect to fractional charge.
Comparison of RPA results with exact theoretical features of correlation potentials.

Main Results:

RPA correlation potentials for H(2) and LiH exhibit a peak at the bond midpoint, consistent with exact theory.
RPA fails to reproduce the charge-preserving step in the dissociation limit.
RPA eliminates fractional spin errors, leading to improved total energies at dissociation.

Conclusions:

While RPA captures some exact features of correlation potentials, it lacks the crucial derivative discontinuity for charge preservation.
The elimination of fractional spin errors by RPA is a significant improvement, enhancing total energy accuracy in the dissociation limit.