Výsledky vyhledávání - "van Lenthe, Erik"

Akademický článek

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

Autor: Rüger, Robert, Niehaus, Thomas, van Lenthe, Erik, Heine, Thomas, Visscher, Lucas

We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmon

Externí odkaz: https://ul.qucosa.de/id/qucosa%3A21502
https://ul.qucosa.de/api/qucosa%3A21502/attachment/ATT-0/

Zobrazit plný text záznamu

Akademický článek

Tight-binding approximations to time-dependent density functional theory: A fast approach for the calculation of electronically excited states

Autor: Rüger, Robert, van Lenthe, Erik, Heine, Thomas, Visscher, Lucas

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional b

Externí odkaz: https://ul.qucosa.de/id/qucosa%3A21501
https://ul.qucosa.de/api/qucosa%3A21501/attachment/ATT-0/

Zobrazit plný text záznamu

Report

Two-component $GW$ calculations: Cubic scaling implementation and comparison of vertex corrected and partially self-consistent $GW$ variants

Autor: Förster, Arno, van Lenthe, Erik, Spadetto, Edoardo, Visscher, Lucas

We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical continuation of th

Externí odkaz: http://arxiv.org/abs/2303.09979

Zobrazit plný text záznamu

Report

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

Autor: Rüger, Robert, van Lenthe, Erik, Lu, You, Frenzel, Johannes, Heine, Thomas, Visscher, Lucas

Publikováno v: J. Chem. Theory Comput., 2015, 11 (1), pp 157-167

During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-sized molecules. At the heart of these methods is the solution of an eigen

Externí odkaz: http://arxiv.org/abs/1409.4521

Zobrazit plný text záznamu