Related papers: Dynamical continuum simulation of condensed matter…
We study the equation of state (EOS) of nuclear matter as function of density. We expand the energy per particle (E/A) of symmetric infinite nuclear matter in powers of the density to take into account 2,3,. . .,N-body forces. New EOS are…
Dewetting of thin liquid films is monitored in situ by atomic force microscopy, results are compared with simulations. The experimental setting is mimicked as close as possible using the experimental parameters including the effective…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…
It is well known that the classical energetically consistent micropolar model has limits in simulating the frequency band structure of packed granular materials (see Merkel et al., 2011). It is here shown that if a standard continualization…
We derive the equation of state (EOS) for electrically charge neutral dense matter using Quantum Hadrodynamics (QHD) model. This is carried out in a nonperturbative manner including quantum corrections for baryons through a realignment of…
Three-dimensional numerical model is developed and applied for studies of physical processes in Electron Cyclotron Resonance Ion Source. The model includes separate modules that simulate the electron and ion dynamics in the source plasma in…
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of…
Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble directly from the computation of its one-particle density \nr…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
The high cost of density functional theory has hitherto limited the ab initio prediction of equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science…
In this work, we will present a physically consistent theory to derive the governing equations of the Large Eddy Simulation (LES) framework based on first principles rather than the motivation to conduct computationally affordable…
Large-eddy simulations (LES) are widely-used for computing high Reynolds number turbulent flows. Spatial filtering theory for LES is not without its shortcomings, including how to define filtering for wall-bounded flows, commutation errors…
Many processes in chemistry and physics take place on timescales that cannot be explored using standard molecular dynamics simulations. This renders the use of enhanced sampling mandatory. Here we introduce an enhanced sampling method that…
In this work we present the preliminary results of a complete equation of state (EoS) for core-collapse supernova simulations. We treat uniform matter made of nucleons using the the quark-meson coupling (QMC) model. We show a table with a…
The aim of this article is to provide a scheme for simulating diffusion processes evolving in one-dimensional discontinuous media. This scheme does not rely on smoothing the coefficients that appear in the infinitesimal generator of the…
We propose a means for constructing highly accurate equations of state (EOS) for elemental solids and liquids essentially from first principles, based upon a particular decomposition of the underlying condensed matter Hamiltonian for the…
A new numerical method is presented to efficiently simulate the inelastic hard sphere (IHS) model for granular media, when fluid and frozen regions coexist in the presence of gravity. The IHS model is extended by allowing particles to…
The dynamic structure factor (DSF) is a central quantity for interpreting a vast array of inelastic scattering experiments in chemistry and materials science, but its accurate simulation is a considerable challenge for classical…
In visual cognition, illusions help elucidate certain intriguing latent perceptual functions of the human vision system, and their proper mathematical modeling and computational simulation are therefore deeply beneficial to both biological…