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We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We derive analytical results for various quantities related to the excited-state quantum phase transitions in a class of Dicke superradiance models in the semiclassical limit. Based on a calculation of a partition sum restricted to Dicke…
Kato's well known distributional inequality for the magnetic Laplacian holds equally in the more general setting of non-relativistic quantum electrodynamics (QED), where the wave function is vector-valued and the vector potential is…
We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also…
In this paper, we investigate a system of parabolic partial differential equations with unknown-dependent coefficients that integrates two models: an anisotropic orientation-adaptive denoising process in image processing and a phase-field…
We obtain equilibration rates for a one-dimensional nonlocal Fokker-Planck equation with time-dependent diffusion coefficient and drift, modeling the relaxation of a large swarm of robots, feeling each other in terms of their distance,…
We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…
A first principle micromagnetic and statistical calculation of viscous remanent magnetization (VRM) in an ensemble of cubic magnetite pseudo single-domain particles is presented. This is achieved by developing a fast relaxation algorithm…
This work inspects the thermally activated transfer of solute particles across the interface between two interstitial solid solution phases that equilibrate internally by fast diffusion on conserved arrays of sites. When each phase is…
Relying on an exact time evolution scheme, we identify a novel transient energy transfer phe- nomenon in an exactly-solvable quantum microscopic model consisting of a three-level system coupled to two non-Markovian zero-temperature bosonic…
In this work we use the low-energy EFT called potential non-relativistic QCD (pNRQCD) to calculate the partial decay width of different $b\bar{b}$-states undergoing an electric dipole transition at next-to-next-to leading order (NNLO).…
Four basic processes are envisioned, among them migration (diffusion), local rotation (reorientation), isothermic chemical reactions and nucleation. All of them are unified by a common approach to the barrier currents that has been…
One propose a relativistic version of the transfer matrix method for an electron moving through a given number of rectangular barriers of arbitrary shape. It is shown that starting with the Dirac equation depending on the effective mass and…
Radiative heat transfer is of great interest from a fundamental point of view and for energy harvesting applications. This is a material dependent phenomenon where confined plasmonic excitations, hyperbolicity and other properties can be…
An efficient algorithm for calculating radiative transfer on massively parallel computers using domain decomposition is presented. The integral formulation of the transfer equation is used to divide the problem into a local but…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
We present a comprehensive study of the electronic transitions in neutral cadmium (Cd I) with a focus on forbidden transitions, motivated by recent advances in laser technology and the growing relevance of cadmium in quantum gas research,…
A finite-difference time-domain (FDTD) numerical analysis is used to demonstrate that a toroidal solenoid, coaxial with an electric dipole, is a remarkable non-radiating configuration. It can be used to measure the dielectric permittivity…