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Survival of Floquet-Bloch States in the Presence of Scattering
(American Chemical Society, 2021-06-23)
Floquet theory has spawned many exciting possibilities for electronic structure control with light, with enormous potential for future applications. The experimental demonstration in solids, however, remains largely ...
Simulating Vibronic Spectra without Born-Oppenheimer Surfaces
(ACS Publications, 2021-04-01)
We show how linear vibronic spectra in molecular systems can be simulated efficiently using first-principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate ...
Unravelling the Intertwined Atomic and Bulk Nature of Localised Excitons by Attosecond Spectroscopy
(Springer, 2021-02-15)
The electro-optical properties of most semiconductors and insulators of technological interest are dominated by the presence of electron-hole quasi-particles, called excitons. The manipulation of excitons in dielectrics ...
Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics
(American Chemical Society, 2021-11-09)
[EN] We demonstrate that a conditional wave function theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition ...