Efficient simulations of Hartree--Fock equations by an accelerated gradient descent method

We develop convergence acceleration procedures that enable a gradient descent-type iteration method to efficiently simulate Hartree--Fock equations for atoms interacting both with each other and with an external potential. Our development focuses on three aspects: (i) optimization of a parameter in the preconditioning operator; (ii) adoption of a technique that eliminates the slowest-decaying mode to the case of many equations (describing many atoms); and (iii) a novel extension of the above technique that allows one to eliminate multiple modes simultaneously. We illustrate performance of the numerical method for the 2D model of the first layer of helium atoms above a graphene sheet. We demonstrate that incorporation of aspects (i) and (ii) above into the ``plain" gradient descent method accelerates it by at least two orders of magnitude, and often by much more. Aspect (iii) -- a multiple-mode elimination -- may bring further improvement to the convergence rate compared to aspect (ii), the single-mode elimination. Both single- and multiple-mode elimination techniques are shown to significantly outperform the well-known Anderson Acceleration. We believe that our acceleration techniques can also be gainfully employed by other numerical methods, especially those handling hard-core-type interaction potentials.Comment: main text (39 pages); supplement appended (7 pages

Modeling the desired direction in a force-based model for pedestrian dynamics

We introduce an enhanced model based on the generalized centrifugal force model. Furthermore, the desired direction of pedestrians is investigated. A new approach leaning on the well-known concept of static and dynamic floor-fields in cellular automata is presented. Numerical results of the model are presented and compared with empirical data.Comment: 14 pages 11 figures, submitted to TGF'1

Soliton formation from a pulse passing the zero-dispersion point in a nonlinear Schr\"odinger equation

We consider in detail the self-trapping of a soliton from a wave pulse that passes from a defocussing region into a focussing one in a spatially inhomogeneous nonlinear waveguide, described by a nonlinear Schrodinger equation in which the dispersion coefficient changes its sign from normal to anomalous. The model has direct applications to dispersion-decreasing nonlinear optical fibers, and to natural waveguides for internal waves in the ocean. It is found that, depending on the (conserved) energy and (nonconserved) mass of the initial pulse, four qualitatively different outcomes of the pulse transformation are possible: decay into radiation; self-trapping into a single soliton; formation of a breather; and formation of a pair of counterpropagating solitons. A corresponding chart is drawn on a parametric plane, which demonstrates some unexpected features. In particular, it is found that any kind of soliton(s) (including the breather and counterpropagating pair) eventually decays into pure radiation with the increase of the energy, the initial mass being kept constant. It is also noteworthy that a virtually direct transition from a single soliton into a pair of symmetric counterpropagating ones seems possible. An explanation for these features is proposed. In two cases when analytical approximations apply, viz., a simple perturbation theory for broad initial pulses, or the variational approximation for narrow ones, comparison with the direct simulations shows reasonable agreement.Comment: 18 pages, 10 figures, 1 table. Phys. Rev. E, in pres

On the boundary of the dispersion-managed soliton existence

A breathing soliton-like structure in dispersion-managed (DM) optical fiber system is studied. It is proven that for negative average dispersion the breathing soliton is forbidden provided that a modulus of average dispersion exceed a threshold which depends on the soliton amplitude.Comment: LaTeX, 8 pages, to appear in JETP Lett. 72, #3 (2000

On non-local variational problems with lack of compactness related to non-linear optics

We give a simple proof of existence of solutions of the dispersion manage- ment and diffraction management equations for zero average dispersion, respectively diffraction. These solutions are found as maximizers of non-linear and non-local vari- ational problems which are invariant under a large non-compact group. Our proof of existence of maximizer is rather direct and avoids the use of Lions' concentration compactness argument or Ekeland's variational principle.Comment: 30 page

Hamiltonian form and solitary waves of the spatial Dysthe equations

The spatial Dysthe equations describe the envelope evolution of the free-surface and potential of gravity waves in deep waters. Their Hamiltonian structure and new invariants are unveiled by means of a gauge transformation to a new canonical form of the evolution equations. An accurate Fourier-type spectral scheme is used to solve for the wave dynamics and validate the new conservation laws, which are satisfied up to machine precision. Traveling waves are numerically constructed using the Petviashvili method. It is shown that their collision appears inelastic, suggesting the non-integrability of the Dysthe equations.Comment: 6 pages, 9 figures. Other author's papers can be downloaded at http://www.lama.univ-savoie.fr/~dutykh