Related papers: Dynamical continuum simulation of condensed matter…
In this work a finite element simulation of the motion of a rigid body in a fluid, with free surface, is described. A completely general referential description (of which both Lagrangian and Eulerian descriptions are special cases) of an…
As a complementary tool to laboratory experiments, discrete numerical simulation, applied to granular materials, provides valuable information on the grain and contact scale microstructure, thereby enabling one to better understand the…
The first generation of haloes forms from the collapse of the smallest peaks in the initial density field. $N$-body simulations of this process suggest a prompt formation of a steep power-law cusp, but these calculations are plagued by…
Dynamical maps describe general transformations of the state of a physical system, and their iteration can be interpreted as generating a discrete time evolution. Prime examples include classical nonlinear systems undergoing transitions to…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Starting from a general classical model of many interacting particles we present a well defined step by step procedure to derive the continuum-mechanics equations of nonlinear elasticity theory with fluctuations which describe the…
Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…
Mechanical relaxation in moir\'e materials is often modeled by a continuum model where linear elasticity is coupled to a stacking penalty known as the Generalized Stacking Fault Energy (GSFE). We review and compute minimizers of a…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Physical simulation-based optimization is a common task in science and engineering. Many such simulations produce image- or tensor-based outputs where the desired objective is a function of those outputs, and optimization is performed over…
We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the…
We generate a second equation of state (EOS) of nuclear matter for a wide range of temperatures, densities, and proton fractions for use in supernovae, neutron star mergers, and black hole formation simulations. We employ full relativistic…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Unlike computation or the numerical analysis of differential equations, simulation does not have a well established conceptual and mathematical foundation. Simulation is an arguable unique union of modeling and computation. However,…
We propose a model that describes phase transition including metastable phases present in the van der Waals Equation of State (EoS). We introduce a dynamical system that is able to depict the mass transfer between two phases, for which…
By implementing widely-used equations of state (EOS) from Lattimer & Swesty (LS) and H. Shen et al. (SHEN) in core-collapse supernova simulations, we explore possible impacts of these EOS on the post-bounce dynamics prior to the onset of…
A thermodynamic equation of state (EOS) for thermoelectrons is derived which is appropriate for investigating the thermodynamic variations along isobaric paths. By using this EOS and the Wu-Jing (W-J) model, an extended Hugoniot EOS model…
The hard sphere system plays a basic role in condensed matter physics and related fields, and equation of state (EoS) is the ultimate solution to its thermodynamic properties (1-3). Dozens of EoSs have been proposed since van der Waals…
In this paper, we generalize the improved quasi-particle model proposed in J. Cao et al., [ Phys. Lett. B {\bf711}, 65 (2012)] from finite temperature and zero chemical potential to the case of finite chemical potential and zero…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…