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Three-nucleon interactions are a frontier in understanding and predicting the structure of strongly-interacting matter in laboratory nuclei and in the cosmos. We present results and discuss the status of first calculations with microscopic…
The analysis of live-cell single-molecule imaging experiments can reveal valuable information about the heterogeneity of transport processes and interactions between cell components. These characteristics are seen as motion changes in the…
We propose a fast method for the calculation of short-range interactions in molecular dynamics simulations. The so-called random-batch list method is a stochastic version of the classical neighbor-list method to avoid the construction of a…
The effectiveness of a new algorithm, parallel tempering, is studied for numerical simulations of biological molecules. These molecules suffer from a rough energy landscape. The resulting slowing down in numerical simulations is overcome by…
We determine the phase-diagram of a one-dimensional system of hard-core lattice bosons interacting via repulsive three-body interactions by analytic methods and extensive quantum Monte-Carlo simulations. Such three-body interactions can be…
We present a collection of methods to simulate entangled dynamics of open quantum systems governed by the Lindblad equation with tensor network methods. Tensor network methods using matrix product states have been proven very useful to…
A three-body potential function can account for interactions among triples of particles which are uncaptured by pairwise interaction functions such as Coulombic or Lennard-Jones potentials. Likewise, a multibody potential of order $n$ can…
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonplace to truncate these potentials for computational…
We present a simple and efficient method to simulate three-dimensional, complex-shaped, interacting bodies. The particle shape is represented by Minkowski operators. A time-continuous interaction between these bodies is derived using simple…
Modeling and direct numerical simulation of particle-laden flows have a tremendous variety of applications in science and engineering across a vast spectrum of scales from pollution dispersion in the atmosphere, to fluidization in the…
Cell polarity and movement are fundamental to many biological functions. Experimental and theoretically studies have indicated that interactions of certain proteins lead to the cell polarization which plays a key role in controlling the…
A scheme to control the many-boson tunneling process to open space is derived and demonstrated. The number of ejected particles and their velocities can be controlled by two parameters, the threshold of the potential and the interparticle…
Molecular dynamics models materials by simulating each individual particle's trajectory. Many-body potentials lead to a more accurate trajectory simulation, and are used in materials science and computational chemistry. We present…
Programmable arrays of neutral Rydberg atoms are one of the leading platforms today for scalable quantum simulation and computation. In these systems, the dipole-dipole interactions between the individual atoms, or qubits, typically result…
Application of diffusion Monte Carlo algorithm in three-body systems is studied. We develop a program and use it to calculate the property of various three-body systems. Regular Coulomb systems such as atoms, molecules and ions are…
The paper presents the algorithm of a code written for computing the cross section for a charge transfer process involving a neutral molecule and a monatomic ion. The entrance and exit potential energy surfaces, driving the collision…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Recently, the intrinsic sampling method has been developed in order to obtain, from molecular simulations, the intrinsic structure of the liquid-vapor interface that is presupposed in the classical capillary wave theory. Our purpose here is…
We discuss the Lattice Boltzmann-Particle Dynamics (LBPD) multiscale paradigm for the simulation of complex states of flowing matter at the interface between Physics, Chemistry and Biology. In particular, we describe current large-scale…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…