Related papers: Local exchange-correlation vector potential with m…
We propose thermodynamically consistent models for viscoelastic fluids with a stress diffusion term. In particular, we derive variants of compressible/incompressible Maxwell/Oldroyd-B models with a stress diffusion term in the evolution…
Today, most application of time-dependent density functional theory (TDDFT) use adiabatic exchange-correlation (XC) potentials that do not take into account non-local temporal effects. Incorporating such "memory" terms into XC potentials is…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
Starting from a general classical model of many interacting particles we present a well defined step by step procedure to derive the continuum-mechanics equations of nonlinear elasticity theory with fluctuations which describe the…
Starting from the Boltzmann equation in the relaxation time approximation and employing a Chapman-Enskog like expansion for the distribution function close to equilibrium, we derive second-order evolution equations for the shear stress…
A diagrammatic kinetic theory of density fluctuations in simple dense liquids at long times, described in the preceding paper, is applied to a high density Lennard-Jones liquid to calculate various equilibrium time correlation functions.…
Inspired by the work in Ref.[1], which considers the additional second-order contributions arising from nonlocal corrections due to two-point correlation functions of tensors of different ranks at distinct spacetime points, we similarly…
The kinetic equation of nonlocal and non-instantaneous character unifies the achievements of the transport in dense quantum gases with the Landau theory of quasiclassical transport in Fermi systems. Large cancellations in the off-shell…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
Starting from the stochastic equation for the density operator, we formulate the exact (instantaneous) stress tensor for interacting Brownian particles, whose average value agrees with expressions derived previously. We analyze the relation…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
As an indicator of cooperative motion in a system of Brownian particles that models two-dimensional colloidal liquids, displacement correlation tensor is calculated analytically and compared with numerical results. The key idea for the…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
We formulate equations of time-dependent density functional theory (TDDFT) in the co-moving Lagrangian reference frame. The main advantage of the Lagrangian description of many-body dynamics is that in the co-moving frame the current…
Considering the growing interest of the astrophysicist community in the study of dissipative fluids with the aim of getting a more realistic description of the universe, we present in this paper a physical analysis of the energy-momentum…
We propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in turn a…
We extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivatives, which are the only ones that are affected by the…