Related papers: Semiclassical Electron Correlation in Density-Matr…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
The dynamical generation of entanglement in closed bipartite systems is investigated in the semiclassical regime. We consider a model of two particles, initially prepared in a product of coherent states, evolving in time according to a…
We propose a formalism to take account of the correction of the spatial fluctuations to the local self-energy obtained by the dynamical mean-field approximation. For this purpose, the approximate dynamical susceptibility in the framework of…
In time-dependent density-functional theory, exchange and correlation (xc) beyond the adiabatic local density approximation can be described in terms of viscoelastic stresses in the electron liquid. In the time domain, this leads to a…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
We present a derivation of a recently proposed theory for the time dependence of density fluctuations in stationary states of strongly interacting, athermal, self-propelled particles. The derivation consists of two steps. First, we start…
A unified semiclassical time propagator is used to calculate the semiclassical time-correlation function in three cartesian dimensions for a particle moving in an attractive Coulomb potential. It is demonstrated that under these conditions…
We propose a new semiclassical approach based on the dynamical mean field theory to treat the interactions of electrons with local lattice fluctuations. In this approach the classical (static) phonon modes are treated exactly whereas the…
Correlation matrices contain a wide variety of spatio-temporal information about a dynamical system. Predicting correlation matrices from partial time series information of a few nodes characterizes the spatio-temporal dynamics of the…
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-$Z$) limit for all matter, i.e, the kinetic energy becomes local. Exchange also becomes…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
A density matrix formulation of classical bipartite correlations is constructed. This leads to an understanding of the appearance of classical statistical correlations intertwined with the quantum correlations as well as a physical…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
Machine learning is a powerful tool to design accurate, highly non-local, exchange-correlation functionals for density functional theory. So far, most of those machine learned functionals are trained for systems with an integer number of…
For any linear system with unreduced dynamics governed by invertible propagators, we derive a closed, time-delayed, linear system for a reduced-dimensional quantity of interest. This method does not target dimensionality reduction: rather,…
We investigate the effects of randomness in a strongly correlated electron model in one-dimension at half-filling. The ground state correlation functions are exactly written by products of 3$\times$3 transfer matrices and are evaluated…
Classical nonlinear theories are highly successful in describing far-from-equilibrium dynamics of magnets, encompassing phenomena such as parametric resonance, ultrafast switching, and even chaos. However, at ultrashort length and time…