Related papers: A Laboratory Frame Density Matrix for Ultrafast Qu…
The dynamics of non-polar diatomic molecules interacting with a far-detuned narrow-band laser field, that only may drive rotational transitions, is studied. The rotation of the molecule is considered both classically and quantum…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
The physical regions (domains or basins) within the molecular structure are open systems that exchange charge between them and consequently house a fractional number of electrons (net charge). The natural framework describing the quantum…
A quantum unitary evolution alternated with measurements is simulated by a bubble filled with fictitious particles called amplitude quanta that move chaotically and can be transformed by the simple rules that look like chemical reactions. A…
A single trapped ion interacting with laser light in a radiofrequency trap is considered by diagonalization of full Hamiltonian of the system in a suitable basis. The energies, eigenvectors, probabilities of finding the atom in the ground…
Attosecond science offers unprecedented precision in probing the initial moments of chemical reactions, revealing the dynamics of molecular electrons that shape reaction pathways. A fundamental question emerges: what role, if any, do…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
We consider the dynamics of a quantum directional reference frame undergoing repeated interactions. We first describe how a precise sequence of measurement outcomes affects the reference frame, looking at both the case that the measurement…
The application of a matrix-based reconstruction protocol for obtaining Molecular Frame (MF) photoelectron angular distributions (MFPADs) from laboratory frame (LF) measurements (LFPADs) is explored. Similarly to other recent works on the…
Advancing temporal resolution in computation, signal modulation, and measurement is crucial for pushing the frontiers of modern science and technology. Optical resonators have recently demonstrated computational operations at frequencies…
We develop a formalism for mapping the exact dynamics of an ensemble of disordered quantum systems onto the dynamics of a single particle propagating along a semi-infinite lattice, with parameters determined by the probability distribution…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
In the recent paper [17] the first experimental determination of the density matrix of a free electron beam has been reported. The employed method leads to a linear inverse problem with a positive semidefinite operator as unknown. The…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
The density matrix formalism which is widely used in the theory of measurements, quantum computing, quantum description of chemical and biological systems always imply the averaging over the states of the environment. In practice this is…
We demonstrate a novel experimental technique for quantum-state tomography of the collective density matrix. It is based on measurements of the polarization of light, traversing the atomic vapor. To assess the technique's robustness against…
Warm dense matter (WDM) -- an exotic state of highly compressed matter -- has attracted high interest in recent years in astrophysics and for dense laboratory systems. At the same time, this state is extremely difficult to treat…
With the rapid advancement of computational techniques, Molecular Dynamics (MD) simulations have emerged as powerful tools in biomedical research, enabling in-depth investigations of biological systems at the atomic level. Among the diverse…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
A new model to study the dynamics of relativistic quantum plasmas using the quantum electrodynamical (QED) approach has been constructed to analyze the quantum effects, relativistic corrections, and electromagnetic interactions. Considering…