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Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE.

Michael Kühn¹, Florian Weigend^1,2

¹Institut für Physikalische Chemie, Karlsruher Institut für Technologie , Kaiserstraße 12, 76131 Karlsruhe, Germany.

Journal of Chemical Theory and Computation

|November 24, 2015

Summary

We present an efficient two-component time-dependent density functional theory (TD-DFT) method incorporating spin-orbit effects for closed-shell systems. This approach utilizes effective core potentials and Gaussian basis functions for accurate excitation energy calculations.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Accurate calculation of electronic excitations in heavy elements is challenging.
Spin-orbit coupling significantly influences electronic properties of heavy atoms and molecules.
Existing methods may lack efficiency or accuracy for systems with strong spin-orbit effects.

Purpose of the Study:

To implement an efficient two-component time-dependent density functional theory (TD-DFT) method.
To incorporate spin-orbit effects into TD-DFT calculations for closed-shell systems.
To provide an accurate and efficient computational tool for studying electronic excitations.

Main Methods:

Development and implementation of a two-component TD-DFT approach.
Utilizing noncollinear exchange-correlation kernel to account for spin-orbit effects.
Employing two-component effective core potentials and Gaussian-type basis functions.
Implementation within the TURBOMOLE program suite for LDA and GGA functionals.

Main Results:

Accurate calculation of two-component vertical excitation energies for heavy atoms (Cd, Hg, Au(+)) and molecules (I2, TlH).
Demonstrated efficiency through the calculation of the electronic spectrum of Au20.
Validation against other two- and four-component relativistic methods.

Conclusions:

The implemented two-component TD-DFT method provides an accurate and efficient way to include spin-orbit effects.
This method is suitable for studying electronic excitations in systems containing heavy elements.
The computational efficiency allows for the study of larger systems like Au20.