scholarly journals Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study

2021 ◽  
Author(s):  
Josefine Andersen ◽  
Kaushik D. Nanda ◽  
Anna I. Krylov ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Coupled Cluster ◽  
Spin Orbit Coupling ◽  
Cd Spectra ◽  
Functional Theory ◽  
Electronically Excited States ◽  
X Ray ◽  
Molecular Chirality ◽  
Electronically Excited

We present several strategies for computing electronic circular dichroism (CD) spectra across different frequency ranges at the equation-of-motion coupled-cluster singles and doubles level of theory. CD spectra of both ground and electronically excited states are discussed. For selected cases, the approach is compared with coupled-cluster linear response results as well as time-dependent density functional theory. The extension of the theory to include the effect of spin-orbit coupling is presented and illustrated by calculations of X-ray CD spectra at the L edge.

scholarly journals Macroscopic quantum electrodynamics and density functional theory approaches to dispersion interactions between fullerenes

2020 ◽  
Vol 22 (40) ◽  
pp. 23295-23306
Author(s):  
Saunak Das ◽  
Johannes Fiedler ◽  
Oliver Stauffert ◽  
Michael Walter ◽  
Stefan Yoshi Buhmann ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Quantum Electrodynamics ◽  
Density Functional ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Macroscopic Quantum ◽  
Td Dft ◽  
Electronically Excited

Van der Waals potentials determine supramolecular structures of molecules in ground and long-lived electronically excited states. We investigate how macroscopic quantum electrodynamics can be used to efficiently describe such potentials based on (TD)DFT-derived polarizabilities.

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