Related papers: Dynamical continuum simulation of condensed matter…
The interactions of quarks and gluons are strong at non-perturbative region. The equation of state (EoS) of a strongly-interacting quantum chromodynamics (QCD) medium can only be studied using the first-principle lattice QCD calculations.…
We investigate the quantum many-body dynamics of dissociation of a Bose-Einstein condensate of molecular dimers into pairs of constituent bosonic atoms and analyze the resulting atom-atom correlations. The quantum fields of both the…
Gaussian processes provide a promising framework by which to extrapolate the equation of state (EoS) of cold, catalyzed matter beyond $1-2$ times nuclear saturation density. Here we discuss how to extend Gaussian processes to include…
The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We…
First principles simulations of the quantum dynamics of interacting Bose gases using the stochastic gauge representation are analyzed. In a companion paper, we showed how the positive P representation can be applied to these problems using…
Different equations of state (EOS) have been used to study pressure as a function of volume compressions at a given temperature. The critical test of EOS' for solids under low compressions (<10GPa) by evaluating the pressure-volume…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
In numerical simulations of core-collapse supernova and binary neutron stars mergers, information about the energetics and composition of matter is implemented via external tables covering the huge ranges of thermodynamic conditions…
We investigate the properties of nuclear matter at the first-order phase transitions such as liquid-gas phase transition and hadron-quark phase transition. As a general feature of the first-order phase transitions of matter consisting of…
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…
Computer simulations of differential equations require a time discretization, which inhibits to identify the exact solution with certainty. Probabilistic simulations take this into account via uncertainty quantification. The construction of…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
We study characteristics of the relativistic equation of state (EOS) for collapse-driven supernovae, which is derived by relativistic nuclear many body theory. Recently the relativistic EOS table has become available as a new complete set…
We construct a new class of phenomenological equations of state for homogeneous matter for use in simulations of hot and dense matter in local thermodynamic equilibrium. We construct a functional form which respects experimental,…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
This study introduces a framework that employs Gaussian Processes (GPs) to develop high-fidelity equation of state (EOS) tables, essential for modeling material properties across varying temperatures and pressures. GPs offer a robust…
The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…
Fitting a theoretical model to experimental data in a Bayesian manner using Markov chain Monte Carlo typically requires one to evaluate the model thousands (or millions) of times. When the model is a slow-to-compute physics simulation,…