Add to ORKGABSTRACT: Time-dependent Kohn−Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy spectra are often complicated by artificially lowered higher-energy states. This affects even the lowest energy excited states. Here, by calculating the lowest energy spin-conserving excited state for atoms from H to K and for formaldehyde, we show that this problem does not occur in multiconfiguration pair-density functional theory (MC-PDFT). We use the tPBE on-top density functional, which is a translation of the PBE exchange-correlation functional. We compare to a robust multireference method, namely, complete active space second-order perturbation theory (CASPT2), and to TD...
Spin-flip time-dependent density functional theory (SF-TD-DFT) with the full noncollinear hybrid exc...
Time-dependent density functional theory has become state-of-the-art for describing photophysical an...
We report a novel scheme for computing electronic excitation energies within the framework of densit...
Time-dependent Kohn–Sham density functional theory (TD-KS-DFT) is useful for calculating electronic ...
Compared with closed-shell systems, open-shell systems place three additional challenges to time-dep...
Compared with closed-shell systems, open-shell systems place three additional challenges to time-dep...
ABSTRACT: The correct description of charge transfer in ground and excited states is very important ...
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, 2018.Cataloged from ...
Density functional theory (DFT) is currently the most widely applied electronic structure theory in ...
The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) [Z. Li and W....
Kohn–Sham density functional theory has been tremendously successful in chemistry and physics. Yet, ...
This article discusses the reasons behind the apparent lack of success of density functional theory ...
This article discusses the reasons behind the apparent lack of success of density functional theory ...
Time-dependent density functional theory has become state-of-the-art for describing photophysical an...
An approximation is presented which can efficiently decrease the computational expenses of configura...
Spin-flip time-dependent density functional theory (SF-TD-DFT) with the full noncollinear hybrid exc...
Time-dependent density functional theory has become state-of-the-art for describing photophysical an...
We report a novel scheme for computing electronic excitation energies within the framework of densit...
Time-dependent Kohn–Sham density functional theory (TD-KS-DFT) is useful for calculating electronic ...
Compared with closed-shell systems, open-shell systems place three additional challenges to time-dep...
Compared with closed-shell systems, open-shell systems place three additional challenges to time-dep...
ABSTRACT: The correct description of charge transfer in ground and excited states is very important ...
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, 2018.Cataloged from ...
Density functional theory (DFT) is currently the most widely applied electronic structure theory in ...
The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) [Z. Li and W....
Kohn–Sham density functional theory has been tremendously successful in chemistry and physics. Yet, ...
This article discusses the reasons behind the apparent lack of success of density functional theory ...
This article discusses the reasons behind the apparent lack of success of density functional theory ...
Time-dependent density functional theory has become state-of-the-art for describing photophysical an...
An approximation is presented which can efficiently decrease the computational expenses of configura...
Spin-flip time-dependent density functional theory (SF-TD-DFT) with the full noncollinear hybrid exc...
Time-dependent density functional theory has become state-of-the-art for describing photophysical an...
We report a novel scheme for computing electronic excitation energies within the framework of densit...