Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

2016 ◽  
Vol 12 (5) ◽  
pp. 2203-2213 ◽  
Author(s):  
Mickaël Hubert ◽  
Erik D. Hedegård ◽  
Hans Jørgen Aa. Jensen
Keyword(s):  
Density Functional Theory ◽  
Short Range ◽  
Density Functional ◽  
Organic Molecules ◽  
Electronic Excitations ◽  
Functional Theory ◽  
Range Density

scholarly journals Multiconfigurational short-range density-functional theory for open-shell systems

2018 ◽  
Vol 148 (21) ◽  
pp. 214103 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Julien Toulouse ◽  
Hans Jørgen Aagaard Jensen
Keyword(s):  
Density Functional Theory ◽  
Short Range ◽  
Density Functional ◽  
Open Shell ◽  
Functional Theory ◽  
Range Density

scholarly journals The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems

2021 ◽  
Vol 74 (1) ◽  
pp. 3 ◽  
Author(s):  
Lars Goerigk ◽  
Marcos Casanova-Paéz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Real Life ◽  
Time Dependent ◽  
Electronic Excitations ◽  
Dft Methods ◽  
Functional Theory ◽  
Main Emphasis ◽  
Td Dft

This account is written for general users of time-dependent density functional theory (TD-DFT) methods as well as chemists who are unfamiliar with the field. It includes a brief overview of conventional TD-DFT approaches and recommendations for applications to organic molecules based on our own experience. The main emphasis of this work, however, lies in providing the first in-depth review of time-dependent double-hybrid density functionals. They were first established in 2007 with very promising follow-up studies in the subsequent four years before developments or applications became scarce. The topic has regained more interest since 2017, and this account reviews those latest developments led by our group. These developments have shown unprecedented robustness for a variety of different types of electronic excitations when compared to more conventional TD-DFT methods. In particular, time-dependent double hybrids do not suffer from artificial ghost states and are able to reproduce exciton-coupled absorption spectra. Our latest methods include range separation and belong to the currently best TD-DFT methods for singlet-singlet excitations in organic molecules. While there is still room for improvement and further development in this space, we hope that this account encourages users to adjust their computational protocols to such new methods to provide more real-life testing and scenarios.

scholarly journals Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

2015 ◽  
Vol 142 (11) ◽  
pp. 114113 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Jógvan Magnus Haugaard Olsen ◽  
Stefan Knecht ◽  
Jacob Kongsted ◽  
Hans Jørgen Aagaard Jensen
Keyword(s):  
Density Functional Theory ◽  
Linear Response ◽  
Short Range ◽  
Density Functional ◽  
Functional Theory ◽  
Response Method ◽  
Range Density ◽  
Polarizable Embedding
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