Related papers: Pseudoatom molecular dynamics
Modeling plasmas in terms of atoms or ions is theoretically appealing for several reasons. When it is relevant, the notion of atom or ion in a plasma provides us with an interpretation scheme of the plasma's internal functioning. From the…
Aligning theoretical atomistic structural models of materials with available experimental data presents a significant challenge for disordered systems. The configurational space to navigate is vast, and faithful realizations require large…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
Ab initio methods for electronic structure of molecules have reached a satisfactory accuracy for calculation of static properties, but remain too expensive for quantum dynamical calculations. We propose an efficient semiclassical method for…
The classical (i.e. non-quantum) equilibrium statistical mechanics of a two-dimensional one-component plasma (a system of charged point-particles embedded in a neutralizing background) living on a pseudosphere (an infinite surface of…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…
Ultracold dipolar atoms and molecules provide a flexible quantum simulation platform for studying strongly interacting many-body systems. Determining microscopic Hamiltonian parameters of the simulator is crucial for it to be useful. We…
Using simulations or experiments performed at some set of temperatures to learn about the physics or chemistry at some other arbitrary temperature is a problem of immense practical and theoretical relevance. Here we develop a framework…
We present a novel theoretical formulation for performing quantum dynamics in terms of moments within the single-particle description. By expressing the quantum dynamics in terms of increasing orders of moments, instead of single-particle…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Spatial reaction-diffusion models have been employed to describe many emergent phenomena in biological systems. The modelling technique most commonly adopted in the literature implements systems of partial differential equations (PDEs),…
Modeling plasmas in terms of atoms or ions is theoretically appealing for several reasons. When it is relevant, the notion of atom or ion in a plasma provides us with an interpretation scheme of the plasma's microscopic structure. From the…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
A plasma beam dump uses the collective oscillations of plasma electrons to absorb the kinetic energy of a particle beam. In this paper, a modified passive plasma beam dump scheme is proposed using either a gradient or stepped plasma profile…
Supersonic combustion plays a vital role in various applications, including scramjets, dual-mode ramjets, and pulse detonation engines. However, the flame characteristics can vary significantly, depending on the application. To model…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…