Related papers: Electron-nuclear correlations for photo-induced dy…
We investigate the real-time dynamics of photoexcited electronic instabilities in a charge-transfer system model, using the time-dependent density matrix renormalization group method. The model of choice was the quarter-filled…
It is well established that electronic conical intersections (CIs) in molecular systems can be induced by laser light, even in diatomic molecules. The emergence of these light-induced degeneracies leads to strong coupling among electronic,…
The ultrafast electronic and nuclear dynamics of H2 laser-induced double ionization is studied using a time-dependent wave packet approach that goes beyond the fixed nuclei approximation. The double ionization pathways are analyzed by…
We investigate the relevance of dynamic quantum coherence in the energy transfer efficiency of molecular aggregates. We contrast the dynamics after excitation of a quantum mechanical system with that of a classical system. We demonstrate…
We investigate ultrafast vibronic dynamics triggered by intense femtosecond infrared pulses in small molecules. Our study is based on numerical simulations performed with 2D model molecules, and analyzed in the perspective of the renown…
The process of nuclear excitation by electron capture in plasma environments generated by the interaction of ultra-strong optical lasers with solid-state samples is investigated theoretically. With the help of a plasma model we perform a…
A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei…
The problem of the transition of electron shells of atoms to excited states in the process of neutrinoless double-$\beta$ decay is investigated. This subject is crucial for modeling the energy spectrum of $\beta$-electrons, which is…
In this paper we consider dynamics of a molecular system subjected to external pumping by a light source. Within a completely quantum mechanical treatment, we derive a general formula, which enables to asses effects of different light…
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…
Free-electron interactions with light and matter have long served as a cornerstone for exploring the quantum and ultrafast dynamics of material excitation. In recent years, this paradigm has evolved from a classical description of radiation…
The activity and dynamics of excitable cells are fundamentally regulated and moderated by extracellular and intracellular ion concentrations and their electric potentials. The increasing availability of dense reconstructions of excitable…
Quantum coherence between electronic states of a photoionized molecule and the resulting process of ultrafast electron-hole migration have been put forward as a possible quantum mechanism of charge-directed reactivity governing the…
The interaction between nuclei and a strong zeptosecond laser pulse with coherent MeV photons is investigated theoretically. We provide a first semi-quantitative study of the quasiadiabatic regime where the photon absorption rate is…
Quantum coherence is highly involved in photochemical functioning of complex molecular systems. Co-existence and intermixing of electronic and/or vibrational coherences, while never unambiguously identified experimentally, has been proposed…
The treatment of the previous paper is extended to molecular wires. Specifically, the effect of electron-vibrational interactions on the electronic transport induced by femtosecond $\omega+2\omega$ laser fields along unbiased molecular…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
In high neutron flux environments where isomers can be strongly populated by nucleonic reactions, isotope abundances from reaction network chains can be affected by the population of nuclear isomers. At high temperatures and densities there…