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The mechanical action of light on atoms is nowadays a tool used ubiquitously in cold atom physics. In the semiclassical regime where the atomic motion is treated classically, the computation of the mean force acting on a two-level atom…

The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous…

A mean-field model to describe electron transfer processes in ion-molecule collisions at the $\hbar =0$ level is presented and applied to collisions involving water and ammonia molecules. Multicenter model potentials account for the…

Why life persists at the edge of chaos is a question at the very heart of evolution. Here we show that molecules taking part in biochemical processes from small molecules to proteins are critical quantum mechanically. Electronic…

We use an independent electron model with semi-classical approximation to electron dynamics to investigate differential cross sections for electron emission in fast collisions of protons with ammonia molecules. An effective potential model…

A semiclassical approach for calculating shell effects, that has been used in atomic and plasma physics, is applied to describe the electronic supershells in metal clusters. Using the spherical jellium model we give the analytical…

Process of quantum tunneling of particles in various physical systems can be effectively controlled even by a weak and slow varying in time electromagnetic signal if to adapt specially its shape to a particular system. During an…

In order to better understand the origin of multiple quantum transitions observed in superparamagnetic nanoparticles, electron magnetic resonance (EMR) studies have been performed on iron oxide nanoparticles assembled inside the anodic…

The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…

The spectrum of eigenenergies of a quantum integrable system whose hamiltonian depends on a single parameter shows degeneracies (crossings) when the parameter varies. We derive a semiclassical expression for the density of crossings in the…

By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…

We compute the partition function and specific heat for a quantum mechanical particle under the influence of a quartic double-well potential non-perturbatively, using the semiclassical method. Near the region of bounded motion in the…

Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…

We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…

Elementary particles are found in two different situations: (i) bound to metastable states of matter, for which angular momentum is quantized, and (ii) free, for which, due to their high energy-momentum and leaving aside inner a.m. or spin,…

Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…

Quantum statistical mechanics is formulated as an integral over classical phase space. Some details of the commutation function for averages are discussed, as is the factorization of the symmetrization function used for the grand potential…

The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation…

Time-dependent quantum mechanics provides an intuitive picture of particle propagation in external fields. Semiclassical methods link the classical trajectories of particles with their quantum mechanical propagation. Many analytical results…