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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Time-dependent density functional theory versus Bethe-Salpeter equation: an all-electron study.

Stephan Sagmeister¹, Claudia Ambrosch-Draxl

¹Atomistic Modelling and Design of Materials, University of Leoben, Franz-Josef-Strasse 18, A-8700, Leoben, Austria. stephan.sagmeister@unileoben.ac.at

Physical Chemistry Chemical Physics : PCCP

|May 29, 2009

Summary

This study compares many-body perturbation theory and time-dependent density functional theory for calculating dielectric functions using the linearized augmented planewave method. The EXC!TiNG code facilitates direct comparison of accuracy and efficiency.

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Area of Science:

Computational Materials Science
Condensed Matter Physics
Quantum Chemistry

Background:

Accurate calculation of macroscopic dielectric functions is crucial for understanding material optical and electronic properties.
First-principle methods offer a robust framework for electronic structure calculations.

Purpose of the Study:

To perform first-principle calculations of the macroscopic dielectric function.
To compare the accuracy and efficiency of Many-Body Perturbation Theory (MBPT) and Time-Dependent Density Functional Theory (TDDFT) within an all-electron full-potential framework.
To validate the EXC!TiNG code for these calculations.

Main Methods:

Employed the linearized augmented planewave (LAPW) method for all-electron, full-potential calculations.
Utilized Many-Body Perturbation Theory (MBPT) via the Bethe-Salpeter Equation (BSE).
Applied Time-Dependent Density Functional Theory (TDDFT).

Main Results:

Implemented and compared MBPT (BSE) and TDDFT approaches within the EXC!TiNG code.
Demonstrated the capability of the EXC!TiNG code for direct comparison of these theoretical methods.
Presented results for Gallium Arsenide (GaAs) as a benchmark case.

Conclusions:

The EXC!TiNG code provides a unified platform for comparing MBPT and TDDFT for dielectric function calculations.
The study validates the computational framework for accurate electronic structure analysis.
The findings contribute to advancing theoretical methods in materials science.