Related papers: Geometrical optimization approach to isomerization…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…
We use energies and forces predicted within response operator based quantum machine learning (OQML) to perform geometry optimization and transition state search calculations with legacy optimizers. For randomly sampled initial coordinates…
When a laser pulse impinges on a molecule which is invariant under certain symmetry operations selection rules for harmonic generation (HG) arise. In other words: symmetry controls which channels are open for the deposition and emission of…
Shaped ultrafast laser pulses were used to study and control the ionization dynamics of electronically excited pyrazine in a pump and probe experiment. For pump pulses created without feedback from the product signal, the ion growth curve…
In dissipative ordinary differential equation systems different time scales cause anisotropic phase volume contraction along solution trajectories. Model reduction methods exploit this for simplifying chemical kinetics via a time scale…
The propagation of intense picosecond laser pulses in air in the presence of strong nonlinear self-action effects and air ionization is investigated experimentally and numerically. The model used for numerical analysis is based on the…
Laser wakefield accelerators promise to revolutionise many areas of accelerator science. However, one of the greatest challenges to their widespread adoption is the difficulty in control and optimisation of the accelerator outputs due to…
The goal of the present work is to obtain accurate potential energy surfaces (PES) for high-dimensional molecular systems with a small number of ${\it ab}$ ${\it initio}$ calculations in a system-agnostic way. We use probabilistic modeling…
We consider a problem of geometric phase generation in a system of two interacting bosons confined in a narrow ring potential with a localized defect. Geometric phase emerges from variation of parameters of the defect. Particle interaction…
We propose a geometrical engine undergoing an adiabatic (Thouless) pumping process for a small system connected to external isothermal reservoirs with the control of electrochemical potentials of the reservoirs and one parameter in the…
We numerically study the implementation of a NOT gate by laser pulses in a model molecular system presenting two electronic surfaces coupled by non adiabatic interactions. The two states of the bit are the fundamental states of the…
Advanced three-dimensional manufacturing techniques are triggering new paradigms in the way we design and produce sophisticated parts on demand. Yet, to fully unravel its potential, a few limitations have to be overcome, one of them being…
We derive the equations of motion for the planar somersault, which consist of two additive terms. The first is the dynamic phase that is proportional to the angular momentum, and the second is the geometric phase that is independent of…
High-order harmonic generation (HHG) in gases has been studied for almost 40 years in many different conditions, varying the laser wavelength, intensity, focusing geometry, target design, gas species, etc. However, no systematic…
Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…
Preparation of a non-classically correlated state is the first step of any quantum-enhanced interferometric protocol. An efficient method is the one-axis twisting, which entangles a collection of initially uncorrelated particles by means of…
Many quantum state preparation methods rely on a combination of dissipative quantum state initialization, followed by unitary evolution to a desired target state. Here we demonstrate the usefulness of quantum measurement as an additional…
We study measures and point configurations optimizing energies based on multivariate potentials. The emphasis is put on potentials defined by geometric characteristics of sets of points, which serve as multi-input generalizations of the…
High-dimensional optimization is a critical challenge for operating large-scale scientific facilities. We apply a physics-informed Gaussian process (GP) optimizer to tune a complex system by conducting efficient global search. Typical GP…