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

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Published on: May 27, 2020

Perspective: Explicitly correlated electronic structure theory for complex systems.

Andreas Grüneis¹, So Hirata², Yu-Ya Ohnishi³

¹Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany.

The Journal of Chemical Physics

|March 3, 2017

Summary

This summary is machine-generated.

Explicitly correlated electronic structure theory offers accurate electron correlation descriptions. Recent advances in stochastic and deterministic methods promise applications to complex systems like semiconductors.

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Area of Science:

Quantum Chemistry
Computational Physics
Electronic Structure Theory

Background:

The explicitly correlated approach is a key breakthrough in ab initio electronic structure theory.
It provides an accurate and efficient method for describing electron correlation.
Early work by Hylleraas in 1929 laid the foundation for this field.

Purpose of the Study:

To survey the advancements in explicitly correlated electronic structure theory.
To highlight recent stochastic and deterministic approaches.
To discuss the potential for applications to large and complex systems.

Main Methods:

Development of practical explicitly correlated methods for larger systems.
Identification of suitable correlated wave function forms.
Efficient evaluation of many-electron integrals.
Evolution from R12 theory to F12 theory.

Main Results:

Explicitly correlated methods have become more practical and applicable to larger systems.
Recent progress has significantly extended the application range of the theory.
Potential for accurate wave-function treatment of complex systems like photosystems and semiconductors.

Conclusions:

Explicitly correlated electronic structure theory is a powerful tool for understanding electron behavior.
Stochastic and deterministic approaches show great promise for future applications.
The theory is poised to impact the study of complex materials and biological systems.