538 research outputs found
Towards tensor-based methods for the numerical approximation of the Perron-Frobenius and Koopman operator
The global behavior of dynamical systems can be studied by analyzing the
eigenvalues and corresponding eigenfunctions of linear operators associated
with the system. Two important operators which are frequently used to gain
insight into the system's behavior are the Perron-Frobenius operator and the
Koopman operator. Due to the curse of dimensionality, computing the
eigenfunctions of high-dimensional systems is in general infeasible. We will
propose a tensor-based reformulation of two numerical methods for computing
finite-dimensional approximations of the aforementioned infinite-dimensional
operators, namely Ulam's method and Extended Dynamic Mode Decomposition (EDMD).
The aim of the tensor formulation is to approximate the eigenfunctions by
low-rank tensors, potentially resulting in a significant reduction of the time
and memory required to solve the resulting eigenvalue problems, provided that
such a low-rank tensor decomposition exists. Typically, not all variables of a
high-dimensional dynamical system contribute equally to the system's behavior,
often the dynamics can be decomposed into slow and fast processes, which is
also reflected in the eigenfunctions. Thus, the weak coupling between different
variables might be approximated by low-rank tensor cores. We will illustrate
the efficiency of the tensor-based formulation of Ulam's method and EDMD using
simple stochastic differential equations
Real-Space Mesh Techniques in Density Functional Theory
This review discusses progress in efficient solvers which have as their
foundation a representation in real space, either through finite-difference or
finite-element formulations. The relationship of real-space approaches to
linear-scaling electrostatics and electronic structure methods is first
discussed. Then the basic aspects of real-space representations are presented.
Multigrid techniques for solving the discretized problems are covered; these
numerical schemes allow for highly efficient solution of the grid-based
equations. Applications to problems in electrostatics are discussed, in
particular numerical solutions of Poisson and Poisson-Boltzmann equations.
Next, methods for solving self-consistent eigenvalue problems in real space are
presented; these techniques have been extensively applied to solutions of the
Hartree-Fock and Kohn-Sham equations of electronic structure, and to eigenvalue
problems arising in semiconductor and polymer physics. Finally, real-space
methods have found recent application in computations of optical response and
excited states in time-dependent density functional theory, and these
computational developments are summarized. Multiscale solvers are competitive
with the most efficient available plane-wave techniques in terms of the number
of self-consistency steps required to reach the ground state, and they require
less work in each self-consistency update on a uniform grid. Besides excellent
efficiencies, the decided advantages of the real-space multiscale approach are
1) the near-locality of each function update, 2) the ability to handle global
eigenfunction constraints and potential updates on coarse levels, and 3) the
ability to incorporate adaptive local mesh refinements without loss of optimal
multigrid efficiencies.Comment: 70 pages, 11 figures. To be published in Reviews of Modern Physic
Adaptive Finite Element Approximations for Kohn-Sham Models
The Kohn-Sham equation is a powerful, widely used approach for computation of
ground state electronic energies and densities in chemistry, materials science,
biology, and nanosciences. In this paper, we study the adaptive finite element
approximations for the Kohn-Sham model. Based on the residual type a posteriori
error estimators proposed in this paper, we introduce an adaptive finite
element algorithm with a quite general marking strategy and prove the
convergence of the adaptive finite element approximations. Using D{\" o}rfler's
marking strategy, we then get the convergence rate and quasi-optimal
complexity. We also carry out several typical numerical experiments that not
only support our theory,but also show the robustness and efficiency of the
adaptive finite element computations in electronic structure calculations.Comment: 38pages, 7figure
Sobolev gradient flow for the Gross-Pitaevskii eigenvalue problem: global convergence and computational efficiency
We propose a new normalized Sobolev gradient flow for the Gross-Pitaevskii
eigenvalue problem based on an energy inner product that depends on time
through the density of the flow itself. The gradient flow is well-defined and
converges to an eigenfunction. For ground states we can quantify the
convergence speed as exponentially fast where the rate depends on spectral gaps
of a linearized operator. The forward Euler time discretization of the flow
yields a numerical method which generalizes the inverse iteration for the
nonlinear eigenvalue problem. For sufficiently small time steps, the method
reduces the energy in every step and converges globally in to an
eigenfunction. In particular, for any nonnegative starting value, the ground
state is obtained. A series of numerical experiments demonstrates the
computational efficiency of the method and its competitiveness with established
discretizations arising from other gradient flows for this problem
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