相关论文: Comparative merits of the memory function and dyna…
In recent years, a number of dynamical density functional theories (DDFTs) have been developed for describing the dynamics of the one-body density of both colloidal and atomic fluids. In the colloidal case, the particles are assumed to have…
By computer simulations of systems of ellipsoids, we study the influence of the isotropic/nematic phase transition on the direct correlation functions (DCF) in anisotropic fluids. The DCF is determined from the pair distribution function by…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…
The exact 1+3 covariant dynamical fluid equations for a multi-component plasma, together with Maxwell's equations are presented in such a way as to make them suitable for a gauge-invariant analysis of linear density and velocity…
Orbital-free molecular dynamics simulations are used to benchmark two popular models for hot dense plasmas: the one component plasma (OCP) and the Yukawa model. A unified concept emerges where an effective OCP (eOCP) is constructed from the…
Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling…
We present a parametrization of the pair correlation function and the static structure factor of the Coulomb one component plasma (OCP) from the weakly coupled regime to the strongly coupled regime. Recent experiments strongly suggest that…
Results for the dynamic structure factor of a one-component plasma are presented for the situations of strong coupling and weak degeneracy and strong degeneracy and weak coupling. Possibilities to obtain rigorous results when both, coupling…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
The frequency-dependent response of a one-dimensional fermion system is investigated using Current Density Functional Theory (CDFT) within the local approximation (LDA). DFT-LDA, and in particular CDFT-LDA, reproduces very well the…
Dynamical density functional theory (DDFT) is a powerful variational framework to study the nonequilibrium properties of colloids by only considering a time-dependent one-body number density. Despite the large number of recent successes,…
The dynamical structure factor (DSF) represents a measure of dynamical density-density correlations in a quantum many-body system. Due to the complexity of many-body correlations and quantum fluctuations in a system of an infinitely large…
A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for…
The velocity autocorrelation function (VACF) encapsulates extensive information about a fluid's molecular-structural and hydrodynamic properties. We address the following fundamental question: How well can a purely hydrodynamic description…
We present a new code, RCF("Radiative-Collisional code based on FAC"), which is used to simulate steady-state plasmas under non local thermodynamic equilibrium condition, especially photoinization dominated plasmas. RCF takes almost all of…
The manuscript reports the observation of time dependent localized and non-propagating structures in the coupled laser plasma system through 1-D fluid and PIC simulations. It is reported that such structures form spontaneously as a result…
The aim of this work is the investigation of the statistical properties of local electric fields in an ion-electron two component plasmas for coupled conditions. The stochastic fields at a charged or at a neutral point in plasmas involve…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…