相关论文: Direct correlation function of square well fluid w…

We introduce an approximation for the pair distribution function of the inhomogeneous hard sphere fluid. Our approximation makes use of our recently published averaged pair distribution function at contact which has been shown to accurately…

Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…

We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…

We study correlations of hydrodynamic fluctuations in shear flow analytically and also by dissipative particle dynamics~(DPD) simulations. The hydrodynamic equations are linearized around the macroscopic velocity field and then solved by a…

We study the rheology of dense granular flows for frictionless spherocylinders by means of 3D numerical simulations. As in the case of spherical particles, the effective friction $\mu$ is an increasing function of the inertial number $I$,…

Well-resolved direct numerical simulations (DNSs) have been performed of the flow in a smooth circular pipe of radius $R$ and axial length $10\pi R$ at friction Reynolds numbers up to $Re_\tau=5200$. Various turbulence statistics are…

The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work,…

We derive a closed equation for the empirical concentration of colloidal particles in the presence of both hydrodynamic and direct interactions. The ensemble average of our functional Langevin equation reproduces known deterministic Dynamic…

The dispersion of a diffusive scalar in a fluid flowing through a network has many applications including to biological flows, porous media, water supply and urban pollution. Motivated by this, we develop a large-deviation theory that…

In this work, the Thermodynamic Geometry (TG) of quantum fluids (QF) is analyzed. We present results for two models. The first one is a quantum hard-sphere fluid (QHS) whose Helmholtz free energy is obtained from Path Integrals Monte Carlo…

Orthogonality relations for conical or Mehler functions of imaginary order are derived and expressed in terms of the Dirac delta function. This work extends recently derived orthogonality relations of associated Legendre functions.

Liquids displaying strong virial-potential energy correlations conform to an approximate density scaling of their structural and dynamical observables. This scaling property does not extend to the entire phase diagram, in general. The…

Based on the well-known Detrended Fluctuation Analysis (DFA) for time series, in this work we describe a DFA for continuous real variable functions. Under certain conditions, DFA accurately predicts the long-term auto-correlation of the…

A universal scaling relation, $\rho_s \propto \sigma(T_c)\times T_c$ has been reported by Homes $et$ $al$. (Nature (London) {\bf 430}, 539 (2004)) where $\rho_s$ is the superfluid density and $\sigma(T)$ is the DC conductivity. The relation…

A generalized physics-based expression for the drag coefficient of spherical particles moving in a fluid is derived. The proposed correlation incorporates essential rarefied physics, low-speed hydrodynamics, and shock-wave physics to…

Properties of the wave function equivalent potentials introduced by HAL QCD collaboration are studied in a non-relativistic coupled-channel model. The derivative expansion is generalized, and then applied to the energy-independent and…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…

We present the MCSCF version of density functional theory. Two sets of equations, which correspond to the CI and orbital relaxation respectively, are derived. An important feature is that the correlation potential of DFT for CI wavefunction…

The main goal of this work is to accurately reproduce the structural properties of attractive systems modelled by hard-sphere plus square-well (HS+SW) interaction potential. Based on the optimized random phase approximation (ORPA), the…

Normalizing flows model a complex target distribution in terms of a bijective transform operating on a simple base distribution. As such, they enable tractable computation of a number of important statistical quantities, particularly…