Related papers: Absorbing Boundary Conditions for Time-dependent S…
Using the atomic density function theory (ADFT), we examine the point defect absorption at [110] symmetrical tilt grain boundaries in body-centered cubic iron. It is found that the sink strength strongly depends on misorientation angle. We…
In this paper, we present a local convergence analysis of the self-consistent field (SCF) iteration using the density matrix as the state of a fixed-point iteration. Sufficient and almost necessary conditions for local convergence are…
We present a set of well-posed constraint-preserving boundary conditions for a first-order in time, second-order in space, harmonic formulation of the Einstein equations. The boundary conditions are tested using robust stability, linear and…
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…
The concept of time-coarsened density matrix for open systems has frequently featured in equilibrium and non-equilibrium statistical mechanics, without being probed as to the detailed consequences of the time averaging procedure. In this…
Negative refractive index materials have attracted significant research attention due to their unique electromagnetic response characteristics. In this paper, we employ the complementing boundary condition to establish rigorous a priori…
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…
Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations,…
There are several inequivalent proposals in the literature for how to compute the probability distribution of the time that a detector registers for the arrival of a quantum particle. For two of these proposals, based on absorbing boundary…
We discuss the change of the boundary entropy under an ambient renormalization group flow. We use conformal perturbation theory to calculate the change of the boundary entropy for $d$-dimensional BCFTs between two nearby fixed points. We…
We make use of the metric version of the conformal Einstein field equations to construct anti-de Sitter-like spacetimes by means of a suitably posed initial-boundary value problem. The evolution system associated to this initial-boundary…
In relation to the BSSN formulation of the Einstein equations, we write down the boundary conditions that result from the vanishing of the projection of the Einstein tensor normally to a timelike hypersurface. Furthermore, by setting up a…
We consider particles emanating from a source point inside an interval in one-dimensional space and passing through detectors situated at the endpoints of the interval that register their arrival time. Unambiguous measurements of arrival or…
Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We…
This paper presents a spatially and temporally adaptive boundary condition to specify the volumetric flux for lattice Boltzmann methods. The approach differs from standard velocity boundary conditions because it allows the velocity to vary…
Optical properties of symmetry-forbidden pi-pi transitions in benzene are calculated with the time-dependent density functional theory (TDDFT), using an adiabatic LDA functional. Quantities calculated are the envelopes of the Franck-Condon…
A microscopic finite-temperature model based on time-dependent nuclear density functional theory (TDDFT), is employed to study the induced-fission process of $^{226}$Th. The saddle-to-scission dynamics of this process is explored, starting…
We generalize to the time-dependent case the stationary Internal DFT / Kohn-Sham formalism presented in Ref. [14]. We prove that, in the time-dependent case, the internal properties of a self-bound system (as an atomic nuclei) are all…
We describe several new ways of specifying the behaviour of Lemaitre-Tolman (LT) models, in each case presenting the method for obtaining the LT arbitrary functions from the given data, and the conditions for existence of such solutions. In…
We study boundary integral formulations for an interior/exterior initial boundary value problem arising from the thermo-elasto-dynamic equations in a homogeneous and isotropic domain. The time dependence is handled, based on Lubich's…