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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules.

Arno Förster¹, Lucas Visscher¹

¹Theoretical Chemistry, Vrije Universiteit, Amsterdam, Netherlands.

Frontiers in Chemistry

|September 20, 2021

Summary

This summary is machine-generated.

We developed an efficient all-electron GW method for molecular systems, enabling accurate quasiparticle energy calculations. This method accurately predicts DNA oligomer electronic properties, showing environmental stabilization effects.

Keywords:

DNA photodamage GW approximation analytical continuation convergence acceleration quasiparticle quasiparticle self-consistent GW theoretical spectroscopy

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Published on: May 27, 2020

Area of Science:

Computational Chemistry
Quantum Mechanics
Materials Science

Background:

Standard GW methods often use approximations like diagonal self-energy.
Efficient GW implementations are crucial for large molecular systems.

Purpose of the Study:

To present an all-electron, quasiparticle self-consistent GW implementation for molecular systems.
To demonstrate its computational efficiency and accuracy for electronic property calculations.

Main Methods:

Efficient imaginary-time self-energy evaluation with analytical continuation.
Direct inversion of iterative subspace for stable convergence.
Application to the GW100 database and DNA oligomers.

Main Results:

Achieved fast and stable convergence for most molecules in the GW100 database.
Demonstrated computational efficiency by calculating a large DNA oligomer's quasiparticle spectrum in under 4 days.
Observed significant environmental effects on DNA oligomer ionization potentials and electron affinities in vacuum and aqueous environments.

Conclusions:

The new implementation provides accurate and efficient GW calculations for molecular systems.
The DNA environment significantly stabilizes electronic excitations, an effect partially screened by aqueous solvent.