Related papers: TDDFT and Strongly Correlated Systems: Insight Fro…
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…
We have calculated the frequency-dependent exact exchange (EXX) kernel of time-dependent (TD) density functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the…
For a rigorous quantum simulation of nonadiabatic dynamics of electrons and nuclei, knowledge of not only first-order but also second-order nonadiabatic couplings (NAC), is required. Here we propose a method to efficiently calculate…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…
In this work we introduce and investigate the properties of the "relativistic" Hopfield model endowed with temporally correlated patterns. First, we review the "relativistic" Hopfield model and we briefly describe the experimental evidence…
The cornerstone of time-dependent (TD) density functional theory (DFT), the Runge-Gross theorem, proves a one-to-one correspondence between TD potentials and TD densities of continuum Hamiltonians. In all practical implementations, however,…
Many-body localization is a fascinating theoretical concept describing the intricate interplay of quantum interference, i.e. localization, with many-body interaction induced dephasing. Numerous computational tests and also several…
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…
The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of…
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under various external perturbations such as laser fields. In this work, we present a novel approach to accelerate real time TDDFT…
We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter…
This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model. The relationship to traditional quantum chemistry is included. Even in…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
Exact relations are derived for the Fermi Hubbard spectral weight function for infinite U at zero temperature in the thermodynamic limit for any dimension,any lattice structure and general hopping matrix. These relations involve moments of…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
An extended time-dependent Hartree-Fock theory, known as the time-dependent density-matrix theory (TDDM), is solved as a time-independent eigenvalue problem for low-lying $2^+$ states in $^{24}$O to understand the foundation of the rather…
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…
Based on dynamical density functional theory (DDFT) we consider a non-equilibrium system of interacting colloidal particles driven by a constant tilting force through a periodic, symmetric "washboard" potential. We demonstrate that, despite…
We study the strong correlation effects in the vicinity of the Mott metal-insulator transition using coupled clean or disordered Hubbard chains with a infinitely large coordinate number $D_{\perp}\to\infty$ in the direction perpendicular to…