Related papers: Dynamical continuum simulation of condensed matter…
The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…
The effective mass approximation (EMA) could be an efficient method for the computational study of semiconductor nanostructures with sizes too large to be handled by first-principles calculations, but the scheme to accurately and reliably…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
Fluctuating hydrodynamics based techniques have been developed in recent years for the simulation of Brownian motion of particles. These mesoscale simulation tools are viable approaches for problems where molecular dynamics simulations may…
Equation of state (EOS) describes the thermodynamic properties of substances. It has important applications in many fields such as power mechanics, geophysics, astrophysics, and detonation physics. Currently, most EOSs have been constructed…
Context. A unified equation of state (EoS) should describe the crust and the core of a neutron star using the same physical model. The Brussels-Montreal group has recently derived a family of such EoSs based on the nuclear energy-density…
Capturing and predicting the effective mechanical properties of highly porous cellular media still represents a significant challenge for the research community, due to their complex structural interdependencies and known size effects.…
Star formation through the dynamical magnetized collapse remains an active area of astrophysical research. We carry out a comprehensive exploration on the magnetized gravitational collapse of a non-rotating self-gravitating initially…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
Continuum-scale material deformation models, such as crystal plasticity, can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e., mesoscale) models. The procedure to generate and extract the…
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…
The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane wave representation are especially…
In the present paper, a continuum model is introduced for fluid flow in a deformable porous medium, where the fluid may undergo phase transitions. Typically, such problems arise in modeling liquid-solid phase transformations in groundwater…
We introduce PhysMotion, a novel framework that leverages principled physics-based simulations to guide intermediate 3D representations generated from a single image and input conditions (e.g., applied force and torque), producing…
Modeling the internal structure of self-gravitating solid and liquid bodies presents a challenge, as existing approaches are often limited to either overly simplistic constant-density approximations or more complex numerical equations of…
Measurements of neutron star masses, radii, and tidal deformability have direct connections to nuclear physics via the equation of state (EoS), which for the cold, catalyzed matter in neutron star cores is commonly represented as the…
To simulate a macroscopic system from a simulation cell, a direct summation of the elastic fields produced by periodic images can be used. If the cell contains a non-zero elastic dipole component, the sum is known to be conditionally…
Equations of state (EOS) calculated from a computationally efficient atom-in-jellium treatment of the electronic structure have recently been shown to be consistent with more rigorous path integral Monte Carlo (PIMC) and quantum molecular…
This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…