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Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter
M Stener1, G Fronzoni, P Decleva
1Dipartimento di Scienze Chimiche, Università di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy. stener@univ.trieste.it
The Journal of Chemical Physics
|July 13, 2005
Summary
A new direct algorithm for time-dependent density-functional theory (TD-DFT) accurately models molecular photoionization. This method enhances understanding of electron screening effects in molecules like CS2 and C6H6.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Theoretical Chemistry
Background:
- Molecular photoionization is crucial for understanding chemical reactions and material properties.
- Accurate theoretical methods are needed to simulate these complex quantum phenomena.
Purpose of the Study:
- To develop and implement a novel direct (noniterative) algorithm for solving time-dependent density-functional theory (TD-DFT) equations.
- To investigate the photoionization dynamics of CS2 and C6H6 using this new method.
Main Methods:
- Utilized a multicentric basis set expansion of B-spline functions.
- Fully exploited molecular point-group symmetry for computational efficiency.
- Applied the direct TD-DFT algorithm to CS2 and C6H6.
Main Results:
- Confirmed significant electron screening effects in CS2 photoionization.
- Observed a less pronounced, but still notable, role of screening effects in C6H6.
- Demonstrated substantial improvement in the quality of results compared to previous methods.
Conclusions:
- The developed direct TD-DFT algorithm is effective for studying medium-sized molecules.
- The method provides reliable insights into photoionization dynamics and electron screening.
- Future improvements can be achieved by refining the treatment of exchange-correlation functionals.