Discretization of time-dependent quantum systems: real-time propagation of the evolution operator
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Gauss quadratureHamiltonianpotential functionstime-dependent density functional theory (TDDFT)time-dependent quantum systemstime-ordered evolution operators
Time-dependent Schrödinger equations and Dirac equations (35Q41) Schrödinger and Feynman-Kac semigroups (47D08) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Computational methods for problems pertaining to quantum theory (81-08) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)
Abstract: We discuss time dependent quantum systems on bounded domains. Our work may be viewed as a framework for several models, including linear iterations involved in time dependent density functional theory (TDDFT), the Hartree-Fock model, or other quantum models. A key aspect of the analysis of the algorithms is the use of time-ordered evolution operators, which allow for both a well-posed problem and its approximation. The approximation theorems obtained for the time-ordered evolution operators complement those in the current literature. We discuss the available theory at the outset, and proceed to apply the theory systematically in later sections via approximations and a global existence theorem for a nonlinear system, obtained via a fixed point theorem for the evolution operator. Our work is consistent with first-principle real time propagation of electronic states, aimed at finding the electronic responses of quantum molecular systems and nanostructures. We present two full 3D quantum atomistic simulations using the finite element method for discretizing the real-space, and the FEAST eigenvalue algorithm for solving the evolution operator at each time step. These numerical experiments are representative of the theoretical results.
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(12)- On a new formulation of the real-time propagator
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