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The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into…
Within the framework of the Zakharov-Schulman approach, in close analogy with the methods of quantum field theory, the classical scattering matrix for the simplest process of interaction between hard and soft excitations in a quark-gluon…
Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted…
Particle-in-cell methods with stochastic collision models are commonly used to simulate collisional plasma dynamics, with applications ranging from hypersonic flight to semiconductor manufacturing. Code verification of such methods is…
Lattice gauge theories provide a non-perturbative framework for understanding confinement and hadronic physics, but their real-time dynamics remain challenging for classical computations. However, quantum simulators offer a promising…
{\it Ab initio} quantum-mechanical calculations of the differential and integrated cross sections of the elastic scattering, Stark transitions, and Coulomb de-excitation at collisions of excited $\mu^- p$ and $\mu^- d$ atoms with hydrogen…
The purpose of this paper is to study the evolution of moving interacting particles on the mesoscopic scale. We will introduce an uncertainty principle and a new priori bound for the evolution of particles subject to a general mesoscopic…
We calculate proton elastic and inelastic scatterings with a microscopic coupled channel (MCC) calculation. The localized diagonal and coupling potentials including the spin-orbit part are obtained by folding a complex $G$-matrix effective…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Quantum simulations with ultra-cold atoms in optical lattices open up an exciting path towards understanding strongly interacting quantum systems. Atom gas microscopes are crucial for this as they offer single-site density resolution,…
Here we present the derivation, description and results of a Monte Carlo-based algorithm for simulating inelastic scattering of photo-electrons when passing through some scattering medium, such as a gas atmosphere or a solid material. The…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
In recent times, bound soliton states have often been referred to as soliton molecules in the nonlinear optics literature. The striking analogies between photonic bound states and matter molecular structures in chemistry and physics have…
We construct simple analytic models of the $S$-matrix, accounting for both scattering resonances and smooth background contributions for collisions that occur below the s-wave threshold. Such models are important for studying…
Magnetic molecules, modelled as finite-size spin systems, are test-beds for quantum phenomena and could constitute key elements in future spintronics devices, long-lasting nanoscale memories or noise-resilient quantum computing platforms.…
We present the Monte Carlo integration code MoCaNLO, which computes cross sections and distributions for processes at high-energy colliders like the LHC at leading and next-to-leading order (NLO) in the strong and electroweak couplings. It…
Collisions of Bose-Einstein condensates can be used as a mean to generate correlated pairs of atoms. The scattered massive particles, in analogy to photon pairs in quantum optics, might be used in the violation of Bell's inequalities,…
Particle filters provide Monte Carlo approximations of intractable quantities such as point-wise evaluations of the likelihood in state space models. In many scenarios, the interest lies in the comparison of these quantities as some…
Quantum stochastic differential equations have been used to describe the dynamics of an atom interacting with the electromagnetic field via absorption/emission processes. Here, by using the full quantum stochastic Schroedinger equation…
In quantum mechanics, collisions between two particles are captured by a scattering matrix which describes the transfer from an initial entrance state to an outgoing final state. Analyticity of the elements of this $S$-matrix enables their…