Assessing Accuracy of Exchange-Correlation Functionals for the Description of Atomic Excited States
-
Marcin Makowski
und
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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Artikel in diesem Heft
- Frontmatter
- Editorial
- The First European Conference on Physical and Theoretical Chemistry
- Inverse Calibration Free fs-LIBS of Copper-Based Alloys
- Influence of the Ce:YAG Amount on Structure and Optical Properties of Ce:YAG-PMMA Composites for White LED
- Morphological Characterization of Shape-Controlled TiO2 Anatase through XRPD Analysis
- Optical and Geometric Properties of Free Silica Nanoparticles Studied by Small-Angle X-Ray Scattering
- Olive Mill Wastewater (OMW) Phenol Compounds Degradation by Means of a Visible Light Activated Titanium Dioxide-Based Photocatalyst
- The Electrochemical Degradation of Poly(3,4-ethylenedioxythiophene) Films Electrodeposited from Aqueous Solutions
- Repassivation Investigations on Aluminium: Physical Chemistry of the Passive State
- Excitation-Energy Transfer Paths from Tryptophans to Coordinated Copper Ions in Engineered Azurins: a Source of Observables for Monitoring Protein Structural Changes
- Are Two Better Than One? A New Approach for Multidentate Grafting of Peptides to a Gold Substrate
- Peptide Hydration Phenomena through a Combined Quantum Chemical and Bottom-Up Approach
- Relative Stability of the Scleroglucan Triple-Helix and Single Strand: an Insight from Computational and Experimental Techniques
- Revised Atomistic Models of the Crystal Structure of C–S–H with high C/S Ratio
- Assessing Accuracy of Exchange-Correlation Functionals for the Description of Atomic Excited States
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