相关论文: Associative bond swaps in molecular dynamics
This paper presents a hybrid approach to predict the evolution of technological maturity in R and D projects, using the oil and gas sector as an example. Integrating System Dynamics (SD) and Agent Based Modelling (ABM) allows the proposed…
Three-body correlations in three-body exotic atoms are studied with simple models that consist of three bosons interacting through a superposition of long- and short-range potentials. We discuss the correlations among particles by comparing…
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…
A reduced model, which can fold both helix and sheet structures, is proposed to study the problem of protein folding. The goal of this model is to find an unbiased effective potential that has included the effects of water and at the same…
To advance understanding of cellular metabolism and reduce batch-to-batch variability in cell culture processes, this study introduces a multi-scale hybrid modeling framework designed to simulate and predict the dynamic behavior of CHO cell…
Complex systems are often decomposed into modular subsystems for engineering tractability. Although various equation based white-box modeling techniques make use of such structure, learning based methods have yet to incorporate these ideas…
We present a novel three-dimensional (3D) variational aeroelastic framework for flapping wing with a flexible multibody system subjected to an external incompressible turbulent flow. The proposed aeroelastic framework consists of a…
The adatom arrays on surfaces offer an ideal playground to explore the mechanisms of chemical bonding via changes in the local electronic tunneling spectra. While this information is readily available in hyperspectral scanning tunneling…
We investigate three-boson recombination of equal mass systems as function of (negative) scattering length, mass, finite energy, and finite temperature. An optical model with an imaginary potential at short distance reproduces experimental…
We discuss how large three-body loss of atoms in an optical lattice can give rise to effective hard-core three-body interactions. For bosons, in addition to the usual atomic superfluid, a dimer superfluid can then be observed for attractive…
Recent advances in both theory and computational power have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble simulations are now widely used to compute a number of…
We develop a new formalism to treat nuclear many-body systems using bare nucleon-nucleon interaction. It has become evident that the tensor interaction plays important role in nuclear many-body systems due to the role of the pion in…
Whereas it is easy to reduce the translational symmetry of a molecular system by using, e.g., Jacobi coordinates the situation is much more involved for the rotational symmetry. In this paper we address the latter problem using {\it…
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…
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…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Many-body correlation plays a crucial role in the low-energy positron-molecule scattering dynamics. In the present work, we have integrated a recent model correlation potential, developed by Swann and Gribakin, with the single-center…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
We introduce a new class of exchange-correlation potentials for a static and time-dependent Density Functional Theory of strongly correlated systems in 3D. The potentials are obtained via Dynamical Mean Field Theory and, for strong enough…