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Register a new userApproximation methods for the calculation of eigenvalues in ODE with periodic or anti periodic boundary conditions: Application to nanotubes
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We compare three different methods to obtain solutions of Sturm-Liouville problems: a successive approximation method and two other iterative methods. We look for solutions with periodic or anti periodic boundary conditions. With some numerical test over the Mathieu equation, we compare the efficiency of these three methods. As an application, we make a numerical analysis on a model for carbon nanotubes.
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We present a simple and effective method for representing periodic functions and enforcing exactly the periodic boundary conditions for solving differential equations with deep neural networks (DNN). The method stems from some simple properties about function compositions involving periodic functions. It essentially composes a DNN-represented arbitrary function with a set of independent periodic functions with adjustable (training) parameters. We distinguish two types of periodic conditions: those imposing the periodicity requirement on the function and all its derivatives (to infinite order), and those imposing periodicity on the function and its derivatives up to a finite order $k$ ($kgeqslant 0$). The former will be referred to as $C^{infty}$ periodic conditions, and the latter $C^{k}$ periodic conditions. We define operations that constitute a $C^{infty}$ periodic layer and a $C^k$ periodic layer (for any $kgeqslant 0$). A deep neural network with a $C^{infty}$ (or $C^k$) periodic layer incorporated as the second layer automatically and exactly satisfies the $C^{infty}$ (or $C^k$) periodic conditions. We present extensive numerical experiments on ordinary and partial differential equations with $C^{infty}$ and $C^k$ periodic boundary conditions to verify and demonstrate that the proposed method indeed enforces exactly, to the machine accuracy, the periodicity for the DNN solution and its derivatives.
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We extend the exact periodic Bethe Ansatz solution for one-dimensional bosons and fermions with delta-interaction and arbitrary internal degrees of freedom to the case of hard wall boundary conditions. We give an analysis of the ground state properties of fermionic systems with two internal degrees of freedom, including expansions of the ground state energy in the weak and strong coupling limits in the repulsive and attractive regimes.
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary conditions, their extension to materials simulations --- typically entailing periodic-boundary conditions --- is very recent, and special care is needed to address correctly the electrostatic terms. We discuss here how periodic-boundary corrections developed for systems in vacuum should be modified to take into account solvent effects, using as a general framework the self-consistent continuum solvation model developed within plane-wave density-functional theory [O. Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]. A comprehensive discussion of real-space and reciprocal-space corrective approaches is presented, together with an assessment of their ability to remove electrostatic interactions between periodic replicas. Numerical results for zero-dimensional and two-dimensional charged systems highlight the effectiveness of the different suggestions, and underline the importance of a proper treatement of electrostatic interactions in first-principles studies of charged systems in solution.
Let $(M,g)$ be a closed Riemannian manifold and $L:TMrightarrow mathbb R$ be a Tonelli Lagrangian. In this thesis we study the existence of orbits of the Euler-Lagrange flow associated with $L$ satisfying suitable boundary conditions. We first look for orbits connecting two given closed submanifolds of $M$ satisfying the conormal boundary conditions: We introduce the Ma~ne critical value that is relevant for the problem and prove existence results for supercritical and subcritical energies; we also complement these with counterexamples, thus showing the sharpness of our results. We then move to the problem of finding periodic orbits: We provide an existence result of periodic orbits for non-aspherical manifolds generalizing the Lusternik-Fet Theorem, and a multiplicity result in case the configuration space is the 2-torus.
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