Related papers: Uncoupling System and Environment Simulation Cells…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Numerical investigation of the interaction of electromagnetic fields with eukaryotic cells requires specifically adapted computer models. Virtual microdosimetry, used to investigate exposure, requires volumetric cell models, which are…
As a step toward the full \emph{ab-initio} description of two-photon double ionization processes, we present a finite-pulse version of the virtual-sequential model for polyelectronic atoms. The model relies on the \emph{ab initio}…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
This paper introduces a simple formalism for dealing with deterministic, non- deterministic and stochastic cellular automata in an unified and composable manner. This formalism allows for local probabilistic correlations, a feature which is…
We consider the coupled system of equations that describe flow in fractured porous media. To describe such types of problems, multicontinuum and multiscale approaches are used. Because in multicontinuum models, the permeability of each…
When simulators are energetically coupled in a co-simulation, residual energies alter the total energy of the full coupled system. This distorts the system dynamics, lowers the quality of the results, and can lead to instability. By using…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
Interactions of molecules with their environment influence the course and outcome of almost all chemical reactions. However, classical computers struggle to accurately simulate complicated molecule-environment interactions because of the…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Computer simulators are nowadays widely used to understand complex physical systems in many areas such as aerospace, renewable energy, climate modeling, and manufacturing. One fundamental issue in the study of computer simulators is known…
A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code,…
The ground state of a pair of ultrastrongly coupled bosonic modes is predicted to be a two-mode squeezed vacuum. However, the corresponding quantum correlations are currently unobservable in condensed matter where such a coupling can be…
Two-dimensional spectroscopy (2DS) is a powerful ultrafast technique for probing electronic and vibrational dynamics in complex microscopic systems. Extracting detailed information on system dynamics and system-bath interactions from 2DS…
External matching networks are crucial and necessary for operating capacitively coupled plasmas in order to maximize the absorbed power. Experiments show that external circuits in general heavily interact with the plasma in a nonlinear way.…
We describe a method for coupling an embedded domain in a magnetohydrodynamic (MHD) simulation with a particle-in-cell (PIC) method. In this two-way coupling we follow the work of Daldorff et al. in which the PIC domain receives its initial…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
A model of multicellular systems with several types of cells is developed from the phase field model. The model is presented as a set of partial differential equations of the field variables, each of which expresses the shape of one cell.…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
We demonstrate quantum simulations of strongly correlated nuclear many-body systems on the RIKEN-Quantinuum Reimei trapped-ion quantum computer, targeting ground states of oxygen, calcium, and nickel isotopes. By combining a hard-core-boson…