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We study the spinodal instabilities of asymmetric nuclear matter at finite temperature within the microscopic Brueckner--Hartree--Fock (BHF) approximation using the realistic Argonne V18 nucleon-nucleon potential plus a three-body force of…
It is shown that the enthalpy of any close packed structure for a given element can be characterised as a linear expansion in a set of continuous variables $\alpha_n$ which describe the stacking configuration. This enables us to represent…
In this work, we investigate the influence of the anisotropic heating on the spontaneous instability and evolution of thin Harris-type collisionless current sheets, embedded in antiparallel magnetic fields. In particular, we explore the…
Using the state-of-art dynamical mean-field theory combined with density functional theory method, we have performed systematic study on the temperature and pressure dependent electronic structure of ferromagnetic quantum critical material…
The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of Mars and Earth. Yet, there is a paradox about high-pressure stability of FeS: ab initio global…
Energy stable flux reconstruction (ESFR) is a high-order numerical method used for solving partial differential equations in computational fluid dynamics. This method is designed to preserve the energy stability of the underlying partial…
The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN including different structural and magnetic configurations are comprehensively investigated using a first-principles density-functional-theory (DFT) plus U…
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…
Constraining molecules in simulations (such as with constant bond lengths and/or angles) reduces their degrees of freedom (DoF), which in turn affects temperature calculations in those simulations. When local temperatures are measured, e.g.…
The Statistical Finite Element Method (statFEM) offers a Bayesian framework for integrating computational models with observational data, thus providing improved predictions for structural health monitoring and digital twinning. This paper…
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…
We obtain an exact correspondence between the dynamical equations in Israel-Stewart (IS) theory and first-order causal and stable (FOCS) hydrodynamics for a boost-invariant system with an ideal gas equation of state at finite baryon…
The symmetry energy, temperature, density and isoscaling parameter, in $^{58}$Ni + $^{58}$Ni, $^{58}$Fe + $^{58}$Ni and $^{58}$Fe + $^{58}$Fe reactions at beam energies of 30, 40 and 47 MeV/nucleon, are studied as a function of excitation…
We investigate, how finite temperature influences quantum coherence in multipartite open systems by analyzing a tripartite spin boson model subjected to non-Markovian dephasing. Two distinct environmental configurations are considered viz.…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
In this paper the three dimensional random field Ising model is studied at both zero temperature and positive temperature. Critical exponents are extracted at zero temperature by finite size scaling analysis of large discontinuities in the…
The thermal radiative transfer equations model temperature evolution through a background medium as a result of radiation. When a large number of particles are absorbed in a short time scale, the dynamics tend to a non-linear diffusion-type…
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…
In this paper, we study a few theoretical issues in the discretized Kohn-Sham (KS) density functional theory (DFT). The equivalence between either a local or global minimizer of the KS total energy minimization problem and the solution to…
Most methods for estimating configurational entropy from molecular simulation data yield upper limits except for harmonic systems where they are exact. Problems arise at diffusive systems and the presence of conformational transitions.…