Related papers: Absorbing Boundary Conditions for Time-dependent S…
Many application models in quantum physics and chemistry require to control multi-electron systems to achieve a desired target configuration. This challenging task appears possible in the framework of time-dependent density functional…
We formulate a general set of consistency requirements, which are expected to be satisfied by the scattering matrices in the presence of reflecting boundaries. In particular we derive an equivalent to the boostrap equation involving the…
The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…
We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary…
We introduce a new boundary condition which renders the flux-insertion argument for the Lieb-Schultz-Mattis type theorems in two or higher dimensions free from the specific choice of system sizes. It also enables a formulation of the…
Undesired wave reflections, which occur at domain boundaries in flow simulations with free-surface waves, can be minimized by applying source terms in the vicinity of the boundary to damp the waves. Examples of such approaches are absorbing…
We study the suppression of reflections in the numerical simulation of the time-dependent Schr\"odinger equation for strong-field problems on a grid using exterior complex scaling (ECS) as absorbing boundary condition. It is shown that the…
Of primary interest in this paper is the numerical approximation of a time dependent fractional, in space, diffusion equation where the domain is assumed to be nonhomogeneous, having different axial diffusion coefficients. This work is…
Solutions to the Schr\"{o}dinger equation are examined for a particle inside a cylindrical trap of a circular time-dependent cross-section. Analytical expressions for energy and momentum expectation values are derived with respect to the…
A robust and efficient frequency dependent and non-local exchange-correlation $f_{xc}(r,r';\omega)$ is derived by imposing time-dependent density-functional theory (TDDFT) to reproduce the many-body diagrammatic expansion of 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…
We demonstrate that absorbing phase transitions in one dimension may be induced by the dynamics of a single site. As an example we consider a one-dimensional model of diffusing particles, where a single site at the boundary evolves…
Absorbing boundary condition approach to nuclear breakup reactions is investigated. A key ingredient of the method is an absorbing potential outside the physical area, which simulates the outgoing boundary condition for scattered waves.…
Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…
We study and implement a simple method, based on the Perfectly Matched Layer approach, to treat non reflecting boundary conditions with the Smoothed Particles Hydrodynamics numerical algorithm. The method is based on the concept of physical…
We present results for calculating fusion cross-sections using a new microscopic approach based on a time-dependent density-constrained DFT calculations. The theory is implemented by using densities and other information obtained from TDDFT…
In this paper, we develop an encounter-based model of partial surface adsorption for fractional diffusion in a bounded domain. We take the probability of adsorption to depend on the amount of particle-surface contact time, as specified by a…
We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an…
Many cellular and subcellular biological processes can be described in terms of diffusing and chemically reacting species (e.g. enzymes). Such reaction-diffusion processes can be mathematically modelled using either deterministic…
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…