Related papers: UKRmol+: a suite for modelling of electronic proce…
Monte Carlo simulation code has been developed and tested for studying the passage of charged particle beams and radiation through the crystalline matter at energies from tens of MeV up to hundreds of GeV. The developed Monte Carlo code…
X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…
We present a general model study of surface-enhanced resonant Raman scattering and fluorescence focusing on the interplay between electromagnetic effects and the molecular dynamics. Our model molecule is placed close to two Ag…
Ultra-long-range Rydberg molecules (ULRMs) have attracted significant interest due to their unique electronic properties and potential applications in quantum technologies. We theoretically investigate the formation and characteristics of…
A new parallelized simulation code is presented, which uses a Monte Carlo method to determine particle spectra in the KATRIN source. Reaction chains are generated from the decay of tritium within the source. The code includes all relevant…
In this paper, we extend the unified kinetic particle (UGKP) method to the frequency-dependent radiative transfer equation with both absorption-emission and scattering processes. The extended UGKP method could not only capture the diffusion…
Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are generally unfeasible for the accurate representation of…
The capture of scintillation light emitted by liquid Argon and Xenon under molecular excitations by charged particles is still a challenging task. Here we present a first attempt to design a device able to grab sufficiently high luminosity…
We propose a novel method for analysis of experimental data obtained at relativistic nucleus-nucleus collisions. The method, based on the ideas of Random Matrix Theory, is applied to detect systematic errors that occur at measurements of…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
The coupling of an electron monochromator (EM) to a mass spectrometer (MS) has created a new analytical technique, EM-MS, for the investigation of electrophilic compounds. This method provides a powerful tool for molecular identification of…
Photonic molecules can mimic interactions of atomic energy levels, offering new ways to manipulate cavity eigenstates. Current methods using evanescent coupling of multiple cavities face challenges in scalability, flexibility, and coupling…
A paramount goal in the field of nuclear physics is to unify ab-initio treatments of bound and unbound states. The position-space quantum Monte Carlo (QMC) methods have a long history of successful bound state calculations in light systems…
We investigate the ultracold collisions of rotationally excited dipolar molecules in free-space, taking the hetero-nuclear bi-alkali molecule of KRb as an example. We show that we can sharply tune the elastic, inelastic and reactive rate…
We present a class of minimal $U(1)_X$ models as a plausible solution to the $R_K$ anomaly that can also help reproduce the neutrino mixing pattern. The symmetries and the corresponding $X$-charges of the fields are determined in a…
We present a Monte Carlo collisional scheme that models single Compton scattering between leptons and photons in particle-in-cell codes. The numerical implementation of Compton scattering can deal with macro-particles of different weights…
Results for elastic atom-atom scattering are obtained as a first practical application of RmatReact, a new code for generating high-accuracy scattering observables from potential energy curves. RmatReact has been created in response to new…
High energy hadronic and nuclear interactions are described within Gribov's Reggeon scheme. An approach to re-summation of enhanced Pomeron graphs is proposed. The latter is applied to develop a new Monte Carlo model which treats non-linear…
Polyatomic molecules are projected to be powerful tools in searches for physics beyond the Standard Model (BSM), including new CP-violating (CPV) interactions and ultralight dark matter (UDM) particles. Certain degrees of freedom present in…