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Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
The boundary element method (BEM) enables solving three-dimensional electromagnetic problems using a two-dimensional surface mesh, making it appealing for applications ranging from electrical interconnect analysis to the design of…
Cavity quantum electrodynamics of multipartite systems is studied in depth, which consist of an arbitrary number of emitters in interaction with an arbitrary number of cavity modes. The governing model is obtained by taking the full…
Permanent electric dipole moments (EDMs) of fundamental particles such as the electron are signatures of parity and time-reversal violation due to physics beyond the standard model. EDM measurements probe new physics at energy scales well…
We present a comprehensive study of the electronic transitions in neutral cadmium (Cd I) with a focus on forbidden transitions, motivated by recent advances in laser technology and the growing relevance of cadmium in quantum gas research,…
Electric dipole moment (EDM) measurements using paramagnetic molecules have significantly advanced over the last decade. Traditionally, these experiments have been analyzed in terms of the electron EDM. However, paramagnetic molecules are…
We present a new quantum molecular dynamics (MD) method where the electronic structure and atomic forces are solved by a real-space dynamical mean-field theory (DMFT). Contrary to most quantum MD methods that are based on effective…
The Cellular Potts Model (CPM) succesfully simulates drainage and shear in foams. Here we use the CPM to investigate instabilities due to the flow of a single large bubble in a dry, monodisperse two-dimensional flowing foam. As in…
We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulations. The Quantum-Inspired SIBFA procedure is grounded on…
We propose a model to study symmetric binary fluids, based in the mesoscopic molecular simulation technique known as multiparticle collision, where space and state variables are continuous while time is discrete. We include a repulsion rule…
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…
The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these…
Diffusion preserves the positivity of concentrations, therefore, multicomponent diffusion should be nonlinear if there exist non-diagonal terms. The vast variety of nonlinear multicomponent diffusion equations should be ordered and special…
We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The…
The modeling of multi-phase flow is very challenging, given the range of scales as well as the diversity of flow regimes that one encounters in this context. We revisit the discrete equation method (DEM) for two-phase flow in the absence of…
Modular multilevel converter (MMC) has complex topology, control architecture and broadband harmonic spectrum. For this, linear-time-periodic (LTP) theory, covering multi-harmonic coupling relations, has been adopted for MMC impedance…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
We investigate the coupled dynamics of charge and energy in interacting lattice models with dipole conservation. We formulate a generic hydrodynamic theory for this combination of fractonic constraints and numerically verify its…
We report the results of our {\it ab initio} relativistic many-body calculations of the electric dipole moment (EDM) $d_A$ arising from the electron-nucleus tensor-pseudotensor (T-PT) interaction, the interaction of the nuclear Schiff…
Interacting dark energy models have been suggested as alternatives to the standard cosmological model, $\Lambda$CDM. We focus on a phenomenologically interesting class of dark scattering models that is characterised by pure momentum…