New approaches to study excited states in density functional theory: general discussion

2020 ◽  
Vol 224 ◽  
pp. 483-508
Author(s):  
Jan Gerit Brandenburg ◽  
Kieron Burke ◽  
Emmanuel Fromager ◽  
Matteo Gatti ◽  
Sara Giarrusso ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Functional Theory ◽  
New Approaches ◽  
Approaches To Study

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

scholarly journals Modelling excited states of weakly bound complexes with density functional theory

2014 ◽  
Vol 16 (28) ◽  
pp. 14455-14462 ◽  
Author(s):  
Edward A. Briggs ◽  
Nicholas A. Besley
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Rydberg State ◽  
Dispersion Correction ◽  
Weakly Bound ◽  
Functional Theory ◽  
Weakly Bound Complexes

Different dispersion correction parameters are required to describe the interaction when the molecule is in an excited Rydberg state.

scholarly journals Corrigendum: Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

ChemPhysChem ◽  
2014 ◽  
Vol 15 (18) ◽  
pp. 3892-3892
Author(s):  
Csaba Daday ◽  
Carolin König ◽  
Johannes Neugebauer ◽  
Claudia Filippi
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Functional Theory

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN

2017 ◽  
Vol 19 (44) ◽  
pp. 30089-30096 ◽  
Author(s):  
Jie J. Bao ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Excited States ◽  
Density Functional ◽  
Excitation Energies ◽  
Functional Theory ◽  
Pair Density

MC-PDFT is more accurate than CR-EOM-CCSD(T) or TDDFT when averaged over the first four adiabatic excitation energies of CN.

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