Related papers: A Vectorized Algorithm for Molecular Dynamics of S…
This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization…
We analytically tackle opto-vibronic interactions in molecular systems driven by either classical or quantum light fields. In particular, we examine a simple model of molecules with two relevant electronic levels, characterized by potential…
While quantum computers are capable of simulating many quantum systems efficiently, the simulation algorithms must begin with the preparation of an appropriate initial state. We present a method for generating physically relevant quantum…
In this paper, we propose a new algorithm based on radial symmetry center method to track colloidal particles close to contact, where the optical images of the particles start to overlap in digital video microscopy. This overlapping effect…
Multi-component lattice Boltzmann models operating in a wide range of fluid viscosity values are developed and examined. The algorithm is constructed with the goal to enable engineering applications without sacrificing simplicity and…
The systematic errors due to the practical implementation of the Contact Dynamics method for simulation of dense granular media are examined. It is shown that, using the usual iterative solver to simulate a chain of rigid particles,…
A novel lattice approach is presented for studying systems comprising a large number of interacting nonrelativistic fermions. The construction is ideally suited for numerical study of fermions near unitarity--a strongly coupled regime…
We study nuclear and neutron matter by combining chiral effective field theory with non-perturbative lattice methods. In our approach nucleons and pions are treated as point particles on a lattice. This allows us to probe larger volumes,…
We present a derivation that maps the original problem of a many body open quantum system (OQS) coupled to a harmonic oscillator reservoir into that of a many body OQS coupled to a lattice of harmonic oscillators. The present method is…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
We propose a space mapping-based optimization algorithm for microscopic interacting particle dynamics which are inappropriate for direct optimization. This is of relevance for example in applications with bounded domains such that the…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
We propose a novel method for the determination of the effective interaction potential between the amino acids of a protein. The strategy is based on the combination of a new optimization procedure and a geometrical argument, which also…
We develop a model describing long-range atom-atom interactions in a two-dimensional periodic or a-periodic lattice of optical centers considering spectral and spatial broadening effects. Using both analytical and numerical Green's function…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
Motivated by the decade-long debate over the issue of criticality supposedly observed in nuclear multifragmentation, we propose a dynamical lattice model to simulate the phenomenon. Its Ising Hamiltonian mimics a short range attractive…
We study driven particle systems with excluded volume interactions on a two-lane ladder with periodic boundaries, using Monte Carlo simulation, cluster mean-field theory, and numerical solution of the master equation. Particles in one lane…
The most difficult aspect of the realistic modeling of granular materials is how to capture the real shape of the particles. Here we present a method to simulate granular materials with complex-shaped particles. The particle shape is…
Direct design of complex functional materials would revolutionize technologies ranging from printable organs to novel clean energy devices. However, even incremental steps towards designing functional materials have proven challenging. If…
We demonstrate the use of a new algorithm called the Flat Histogram sampling algorithm for the simulation of lattice polymer systems. Thermodynamics properties, such as average energy or entropy and other physical quantities such as…