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

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Efficient Self-Consistent Implementation of Local Hybrid Functionals.

Hilke Bahmann¹, Martin Kaupp¹

¹Department of Chemistry, Technische Universität Berlin, Theoretische Chemie - Quantenchemie , Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany.

Journal of Chemical Theory and Computation

|November 18, 2015

Summary

This summary is machine-generated.

Efficient local hybrid functionals are now feasible for large systems. A new seminumerical approach makes these accurate computational chemistry methods practical for widespread use.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Local hybrid functionals offer improved accuracy over global hybrids.
Previous implementations were computationally expensive for large systems due to basis set requirements.

Purpose of the Study:

To develop an efficient and self-consistent implementation of local hybrid functionals.
To enable the widespread application of local hybrid functionals in computational studies.

Main Methods:

Utilized a seminumerical approach for calculating exact exchange.
Integrated this into the generalized Kohn-Sham scheme for local hybrid functionals.

Main Results:

Achieved computational cost comparable to meta-generalized gradient approximation (meta-GGA) global hybrids.
Demonstrated superior scaling with system and basis set size compared to analytical methods.

Conclusions:

The new implementation makes local hybrid functional calculations practical for large-scale systems.
This advancement expands the accessibility and applicability of accurate electronic structure calculations.