Assessing Accuracy of Exchange-Correlation Functionals for the Description of Atomic Excited States
-
Marcin Makowski
and
Martyna Hanas
Abstract
The performance of exchange-correlation functionals for the description of atomic excitations is investigated. A benchmark set of excited states is constructed and experimental data is compared to Time-Dependent Density Functional Theory (TDDFT) calculations. The benchmark results show that for the selected group of functionals good accuracy may be achieved and the quality of predictions provided is competitive to computationally more demanding coupled-cluster approaches. Apart from testing the standard TDDFT approaches, also the role of self-interaction error plaguing DFT calculations and the adiabatic approximation to the exchange-correlation kernels is given some insight.
Acknowledgement
The research was carried out with the equipment purchased thanks to the financial support of the European Regional Development Fund in the framework of the Polish Innovation Economy Operational Program (contract no. POIG.02.01.00-12-023/08). The research was partially supported by PL-Grid and POWIEW infrastructure.
©2016 Walter de Gruyter Berlin/Boston
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- The First European Conference on Physical and Theoretical Chemistry
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