Publications by authors named "Bernd Lunkenheimer"
We present a general method for analyzing the character of singly excited states in terms of charge transfer (CT) and locally excited (LE) configurations. The analysis is formulated for configuration interaction singles (CIS) singly excited wave functions of aggregate systems. It also approximately works for the second-order approximate coupled cluster singles and doubles and the second-order algebraic-diagrammatic construction methods [CC2 and ADC(2)].
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- Quantum coherences in excited molecules indicate entanglement and are crucial for energy transport in molecular structures.
- Researchers used single-molecule spectroscopy and quantum chemistry to observe how coherence increases as the distance between molecular dimers decreases.
- The study also identified factors that disrupt coherence, such as environmental coupling and vibrational excitations, and provided valuable data for designing molecular systems with entangled states.
The conductor-like screening model (COSMO) is used to treat solvent effects on excited states within a correlated method based on the algebraic-diagrammatic construction through second-order ADC(2). The origin of solvent effects is revisited, and it is pointed out that two types of contributions have to be considered. One effect is due to the change of the solute's charge distribution after excitation, which triggers a reorganization of the solvent.
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