Related papers: A combined R-matrix eigenstate basis set and finit…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
We introduce a framework for resolving electron-hole dynamics within wavefunction-based multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory. Central to this framework is a time-domain generalization of the extended Koopmans'…
The fully discrete problem for convection-diffusion equation is considered. It comprises compact approximations for spatial discretization, and Crank-Nicolson scheme for temporal discretization. The expressions for the entries of inverse of…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
When time-propagating a wave packet representing a molecular system interacting with strong attosecond laser pulses, one needs to use an approach that is capable of describing intricate coupled electronic-nuclear events that require…
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…
In this paper, we propose a new method to compute the solution of time-dependent Schr\"odinger equation (TDSE). Using push-forward maps and Wasserstein Hamiltonian flow, we reformulate the TDSE as a Hamiltonian system in terms of…
We consider the discretization of electromagnetic wave propagation problems by a discontinuous Galerkin Method based on Trefftz polynomials. This method fits into an abstract framework for space-time discontinuous Galerkin methods for which…
The linear Schr\"odinger equation with piecewise constant potential in one spatial dimension is a well-studied textbook problem. It is one of only a few solvable models in quantum mechanics and shares many qualitative features with…
Propagation of the TE electromagnetic waves in self-focusing medium is governed by the nonlinear Schroedinger equation. In this paper the stationary solutions of this equation have been systematically presented. The phase-plane method,…
This paper is devoted to the derivation of a pleasingly parallel Galerkin method for the time-independent $N$-body Schr\"odinger equation, and its time-dependent version modeling molecules subject to an external electric field. In this…
We analyze the two-dimensional momentum distribution of electrons ionized by few-cycle laser pulses in the transition regime from multiphoton absorption to tunneling by solving the time-dependent Schr\"odinger equation and by a…
This paper presents a computational framework for modeling wave propagation in geometrically linear elastic materials characterized by algebraically nonlinear constitutive relations. We derive a specific form of the nonlinear wave equation…
The time-dependent Schrodinger equation of a many particle spin system consisting of an electron in a quantum dot interacting with the spins of the nuclei (N) in the dot due to hyperfine interaction is solved exactly for a given arbitrary…
We consider the initial/boundary value problem for a diffusion equation involving multiple time-fractional derivatives on a bounded convex polyhedral domain. We analyze a space semidiscrete scheme based on the standard Galerkin finite…
Propagation characteristics of a wave are defined by the dispersion relationship, from which the governing partial differential equation (PDE) can be recovered. PDEs are commonly solved numerically using the finite-difference (FD) method,…
With numerous distributed energy resources (DERs) integrated into the distribution networks (DNs), the coordinated economic dispatch (C-ED) is essential for the integrated transmission and distribution grids. For large scale power grids,…
A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron…
This paper proposes a fast time-domain boundary element method (TDBEM) to solve three-dimensional transient electromagnetic scattering problems regarding perfectly electric conductors in the classical marching-on-in-time manner. The…
In the present work we consider a time-dependent Schr\"odinger equation for systems invariant under the reparametrization of time. We develop the two-stage procedure of construction such systems from a given initial ones, which is not…