Related papers: Nonadiabatic Ehrenfest molecular dynamics within t…
We present a trajectory-based semiclassical calculation of the Ehrenfest-time dependence of the weak localization correction and the universal conductance fluctuations of a ballistic quantum dot with ideal point contacts. While the weak…
The Ehrenfest time scale in quantum transport separates essentially classical propagation from wave interference and here we consider its effect on the transmission and reflection through quantum dots. In particular we calculate the…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
We present a comprehensive computational framework for simulating nonadiabatic molecular dynamics with explicit inclusion of geometric phase (GP) effects. Our approach is based on a generalized two-level Hamiltonian model that can represent…
Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
In the present work, advanced spatial and temporal discretization techniques are tailored to hyperelastic physics-augmented neural networks, i.e., neural network based constitutive models which fulfill all relevant mechanical conditions of…
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…
We investigate the properties of the stochastic Gross-Pitaevskii equation describing a condensate interacting with a stationary thermal cloud derived by Gardiner and coworkers. We find the appropriate Ehrenfest relations for the SGPE,…
The dynamics of an electronic system interacting with an electromagnetic field is investigated within mixed quantum-classical theory. Beyond the classical path approximation (where we ignore all feedback from the electronic system on the…
In this article, we investigate Ehrenfest's theorem from the Dirac equation in a noncommutative phase-space where we calculate the time derivative of the position and the kinetic momentum operators for Dirac particles in interaction with…
Due to a continuum of electronic states present in periodic systems, the description of molecular dynamics on surfaces poses a serious computational challenge. One of the most used families of approaches in these settings are friction…
We show how the dynamics of a specific subset of states can be separated from the dynamic of the total quantum state via a time-dependent projector-based formalism of adiabatic elimination. Within our formalism, we assume explicit time…
We look at the time dependent fluctuations of the electrical charge in an open 1D quantum system represented by a quantum dot experiencing random lateral motion. In essentially non-adiabatic settings we study both diffusive and ballistic…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
We consider a charged particle which is driven by a time-dependent flux threading a circular ring system. Various approaches including classical treatment, Fourier expansion method, time-evolution method, and Lewis-Riesenfeld method are…
We propose Ehrenfest Dynamics with Spontaneous Localization (SLED), a decoherence-corrected extension of Ehrenfest dynamics based on the Gisin-Percival quantum-state diffusion (QSD) equation. In SLED, the electronic wavefunction evolves…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
We explore the effects of element diffusion due to gravitational settling and thermal and chemical diffusion on the pulsational properties of DA white dwarfs. To this end, we employ an updated evolutionary code coupled with a pulsational,…