Related papers: Resolving the notorious case of conical intersecti…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
Conical intersections serve as critical gateways in photochemical reactions, enabling rapid nonradiative transitions between potential energy surfaces that underpin fundamental processes such as photosynthesis or vision. Their calculation…
In quantum systems, coherent superpositions of electronic states evolve on ultrafast timescales (few femtosecond to attosecond, 1 as = 0.001 fs = 10^{-18} s), leading to a time dependent charge density. Here we exploit the first attosecond…
We describe a new mechanism of decoherence in excited atoms as a result of thermal particles scattering by the atomic nucleus. It is based on the idea that a single scattering will produce a sudden displacement of the nucleus, which will be…
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…
Streaking of photoelectrons has long been used for the temporal characterization of attosecond extreme ultraviolet pulses. When the time-resolved photoelectrons originate from a coherent superposition of electronic states, they carry an…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical intersections (CIs), which generate coherences between electronic…
The coupling of photons with (ultra-) relativistic atomic nuclei is presented in two particular circumstances: very high electromagnetic fields and very short photon pulses. We consider a typical situation where the (bare) nuclei (fully…
Energy-conserving, angular momentum-changing collisions between protons and highly excited Rydberg hydrogen atoms are important for precise understanding of atomic recombination at the photon decoupling era, and the elemental abundance…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
We show through rigorous calculations that dielectric microspheres can be organized by an incident electromagnetic plane wave into stable cluster configurations, which we call photonic molecules. The long-range optical binding force arises…
We propose a method to experimentally study the equation of state of strongly interacting matter created at the early stage of nucleus--nucleus collisions. The method exploits the relation between relative entropy and energy fluctuations…
Quantum theory stipulates that if two particles are identical in all physical aspects, the allowed states of the system are either symmetric or antisymmetric with respect to permutations of the particle labels. Experimentally, the symmetry…
We theoretically model the electronic dynamics of a coupled quantum dot pair in a static electric field. We then investigate the possibility of polarization-entangled photon emission from the radiative cascade of the molecular biexciton…
Short-in-time, broad-in-energy attosecond or few-femtosecond pulses can excite coherent superpositions of several electronic states in molecules. This results in ultrafast charge oscillations known as charge migration. A key open question…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
We consider the model of quantum dots interacting with coherent radiation when the relaxation processes may be neglected. The system under investigation consists of two discrete energy levels of the quantum dots in the presence of strong…