Related papers: Real-Time Dynamics and Conical Intersections

In this paper, we investigate a simple model where two, initially unconnected, flux systems are forced to interact in response to the imposed boundary driving by solving the non-ideal 3D MHD equations numerically. The reconnection rate of…

Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…

A canonical formulation of coupled classical-quantum dynamics is presented. The theory is named symmetric hybrid dynamics. It is proved that under some general conditions its predictions are consistent with the full quantum ones. Moreover…

We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating…

Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…

Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…

A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…

A top-level designed forecasting system for predicting computational times of density-functional theory (DFT)/time-dependent density-functional theory (TDDFT) calculations is presented. The computational time is assumed as the intrinsic…

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…

The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…

In this paper we demonstrate the use of multivariate topological algorithms to analyse and interpret Lattice Quantum Chromodynamics (QCD) data. Lattice QCD is a long established field of theoretical physics research in the pursuit of…

This paper proves a theorem about bounding orbits of a time dependent dynamical system. The maps that are involved are examples in convex dynamics, by which we mean the dynamics of piecewise isometries where the pieces are convex. The…

We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…

First principles real-time time dependent density functional theory (rt-TDDFT) calculations reveal the existence of ballistic photocurrents generated by Coulomb scattering, which has not previously been considered as a mechanism for the…

Twist-2 components of the real and virtual photon distribution amplitudes are evaluated in several chiral quark models. The results, obtained at the quark model scale, are then evolved to higher scales, probed in experiments or in lattice…

We study the photoreaction in the delta energy region using the QMD approach. The proton and pion cross-sections are calculated and compared with experimental data. Through this work we examine the multistep contributions in the…

Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…

Ultrafast real-time dynamics are critical for understanding a broad range of physical processes. Real-time time-dependent density functional theory (rt-TDDFT) has emerged as a powerful computational tool for simulating these dynamics,…

Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…

Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the…