Related papers: Amorphous silica modeled with truncated and screen…
For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation…
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…
This article proposes a novel computational modeling approach for short-ranged molecular interactions between curved slender fibers undergoing large 3D deformations, and gives a detailed overview how it fits into the framework of existing…
In the seventies, Lee and Wick proposed an interesting modification of classical electrodynamics that renders it finite at the quantum level. At the classical level, this modified theory leads to a regular linear potential at short…
We present a quantum algorithm for simulating the dynamics of a first-quantized Hamiltonian in real space based on the truncated Taylor series algorithm. We avoid the possibility of singularities by applying various cutoffs to the system…
Controllable nonlinear quantum interactions are a much sought after target for modern quantum technologies. They are typically difficult and costly to engineer for bespoke purposes. However controllable nonlinearities may have always been…
Accurate simulations of a condensed system of ions or polar molecules are concerned with proper handlings of the involved electrostatics. For such a Coulomb system at a charged planar interface, the Coulomb interaction averaged over the…
Laser-cooled and trapped atomic ions form an ideal standard for the simulation of interacting quantum spin models. Effective spins are represented by appropriate internal energy levels within each ion, and the spins can be measured with…
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties from molecular simulations, we show that the variance can be…
We analytically examine the pair interaction for parallel, discrete helices of charge. Symmetry arguments allow for the energy to be decomposed into a sum of terms, each of which has an intuitive geometric interpretation. Truncated Fourier…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
We develop a truncated Hamiltonian method to investigate the dynamics of the $(1+1)d~\phi^4$ theory following quantum quenches. The results are compared to two different semi-classical approaches, the self-consistent Gaussian approximation…
The thermodynamic properties of systems with long-range interactions is still an ongoing challenge, both from the point of view of theory as well as computer simulation. In this work we study a model system, a Coulomb gas confined inside a…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
We propose a method for simulating the stochastic dynamics of classical spin systems with long-range interactions. The method incorporates the stochastic cutoff (SCO) method, which is originally specialized for simulating equilibrium state,…
The goal of this thesis is to obtain new exact results for models of active particles in one dimension, focusing on two different aspects: their behavior in the presence of long-range interactions and their first-passage properties. In the…
A realistic evaluation of Coulomb potential has been made for some selected nuclei using the available model-independent data for the charge density and the recent development of Coulomb energy-density functional. Within the Woods-Saxon…
We develop a new approach for efficient and scalable simulations of measurement and control of quantum systems built upon existing phase-space methods, namely the Truncated Wigner Approximation (TWA). We benchmark against existing…
The deterministic many-interacting-worlds method proposed in 2014 showed potential among the numerous interpretation of quantum mechanics. The successful application of this method in harmonic oscillator has been promoted for a long time.…