Related papers: Simulating Nonadiabatic Dynamics in Benzophenone: …
The emission of photon from an individual atom encodes the phase of its initialized quantum state. Using single-shot heterodyne detection, we measure the phase distribution of the emission from a superconducting transmon qubit in an open…
We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified,…
Photoionization using attosecond pulses can lead to the formation of coherent superpositions of the electronic states of the parent ion. However, ultrafast electron ejection triggers not only electronic but also nuclear dynamics---leading…
Excitation of a model photosynthetic molecular aggregate by incoherent sunlight is systematically examined. For a closed system, the excited state coherence induced by the sunlight oscillates with an average amplitude that is inversely…
We present a dynamical simulation scheme to model the highly correlated excited state dynamics of linear polyenes. We apply it to investigate the internal conversion processes of carotenoids following their photoexcitation. We use the…
Triplet excited state generation plays a pivotal role in photosensitizers, however the reliance on transition metals and heavy atoms can limit the utility of these systems. In this study, we demonstrate that an interplay of competing…
For years, theoretical calculations and scalable computer simulations have complemented ultrafast experiments as they offer the advantage to overcome experimental restrictions and have access to the whole dynamics. This synergy between…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
We probe the dynamics of dissociating CS$_2$ molecules across the entire reaction pathway upon excitation. Photoelectron spectroscopy measurements using laboratory-generated femtosecond extreme ultraviolet pulses monitor the competing…
Singlet fission is a spin-allowed exciton multiplication process in organic semiconductors that converts one spin-singlet exciton to two triplet excitons. It offers the potential to enhance solar energy conversion by circumventing the…
The adiabatic manipulation of quantum states is a powerful technique that has opened up new directions in quantum engineering, enabling tests of fundamental concepts such as the Berry phase and its nonabelian generalization, the observation…
In this study, we examine the emergence of photon Bose-Einstein condensation (BEC) resulting from the interaction of high-energy photons with a cold electron gas, modeled via a modified Kompaneets equation. Beginning with an initial…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
We study the interactions between two atomic species in a binary Bose-Einstein condensate to revisit the conditions for miscibility, oscillatory dynamics between the species, steady state solutions and their stability. By employing a…
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS package to interface between an elementary…
We discuss the ground state of Benzene dianion (Bz$^{2-}$) on the basis of the numerical diagonalization method of an effective model of $\pi$ orbitals. It is found that the ground state can be the spin singlet state, and the exchange…
New ab-initio surface hopping simulations of the excited state dynamics of CS$_2$ including spin-orbit coupling are compared to new experimental measurements using a multiphoton ionisation probe in a photoelectron spectroscopy experiment.…
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes can in principle be simulated with various nonadiabatic…
We investigate (non-relativistic) atomic systems interacting with quantum electromagnetic field (QEF). The resulting model describes spontaneous emission of light from a two-level atom surrounded by various initial states of the QEF. We…
This study delves into the enhancement of two-photon absorption (2PA) properties in diazaacene-bithiophene derivatives through a synergistic approach combining theoretical analysis and experimental validation. By investigating the…