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New Propagation Techniques for the simulation of dynamical processes in extended systems


A fast approach for the calculation of electronically excited states

Autorzy: Lucas Visscher; Robert Rüger; Robert Rüger; Erik van Lenthe; Thomas Heine
Opublikowane w: AIP Publishing Ruger , R , van Lenthe , E , Heine , T & Visscher , L 2016 , ' Tight-binding approximations to time-dependent density functional theory : A fast approach for the calculation of electronically excited states ' , Journal of Chemical Physics , vol. 144 , no. 18 , 184103 , pp. 1-12 . 2016
Stały identyfikator: Handle:1871.1/54de10be-f624-44c0-afcf-3117d3eea18b; Digital Object Identifier:10.1063/1.4948647; arXiv:1603.02571; Digital Object Identifier:10.48550/arxiv.1603.02571

Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

Autorzy: Thomas A. Niehaus; Lucas Visscher; Robert Rüger; Robert Rüger; Thomas Heine; Erik van Lenthe
Stały identyfikator: Handle:1871.1/602e679e-9e88-41a6-b961-9c7fb3614961; Digital Object Identifier:10.48550/arxiv.1606.06145; arXiv:1606.06145; Digital Object Identifier:10.1063/1.4966918

Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB

Autorzy: Rüger, Robert; van Lenthe, Erik; Lu, You; Frenzel, Johannes; Heine, Thomas; Visscher, Lucas
Opublikowane w: arXiv Array 2014
Stały identyfikator: Digital Object Identifier:10.48550/arxiv.1409.4521; arXiv:1409.4521

Spin polarization in SCC-DFTB

Autorzy: Thomas Heine; Thomas Heine; Augusto F. Oliveira; Augusto F. Oliveira; Patrick Melix; Robert Rüger; Robert Rüger
Stały identyfikator: arXiv:1605.01360; Digital Object Identifier:10.1007/s00214-016-1991-9; Digital Object Identifier:10.48550/arxiv.1605.01360

Is MoS2 a robust material for 2D electronics

Autorzy: Tommy Lorenz; Gotthard Seifert; Thomas Heine; Jan-Ole Joswig; Mahdi Ghorbani-Asl
Opublikowane w: IOP Publishing 2014
Stały identyfikator: Digital Object Identifier:10.1088/0957-4484/25/44/445201

Explicit treatment of hydrogen bonds in the Universal Force Field: validation and application for Metal-Organic Frameworks, hydrates and host-guest complexes

Autorzy: Damien E. Coupry; Thomas Heine; Matthew Addicoat
Opublikowane w: arXiv 0021-9606 2017
Stały identyfikator: Digital Object Identifier:10.48550/arxiv.1704.02783; Digital Object Identifier:10.1063/1.4985196; arXiv:1704.02783