Adaptive Energy Preserving Methods for Partial Differential Equations

A method for constructing first integral preserving numerical schemes for time-dependent partial differential equations on non-uniform grids is presented. The method can be used with both finite difference and partition of unity approaches, thereby also including finite element approaches. The schemes are then extended to accommodate $r$-, $h$- and $p$-adaptivity. The method is applied to the Korteweg-de Vries equation and the Sine-Gordon equation and results from numerical experiments are presented.Comment: 27 pages; some changes to notation and figure

Discrete gradients in short-range molecular dynamics simulations

Discrete gradients (DG) or more exactly discrete gradient methods are time integration schemes that are custom-built to preserve first integrals or Lyapunov functions of a given ordinary differential equation (ODE). In conservative molecular dynamics (MD) simulations, the energy of the system is constant and therefore a first integral of motion. Hence, discrete gradient methods seem to be a natural choice as an integration scheme in conservative molecular dynamics simulations

Order theory for discrete gradient methods

We present a subclass of the discrete gradient methods, which are integrators designed to preserve invariants of ordinary differential equations. From a formal series expansion of the methods, we derive conditions for arbitrarily high order. We devote considerable space to the average vector field discrete gradient, from which we get P-series methods in the general case, and B-series methods for canonical Hamiltonian systems. Higher order schemes are presented and applied to the H\'enon-Heiles system and a Lotka-Volterra system.Comment: 45 pages, 5 figure

エネルギー関数を持つ発展方程式に対する幾何学的数値計算法

学位の種別: 課程博士審査委員会委員 : (主査)東京大学教授 松尾 宇泰, 東京大学教授 中島 研吾, 東京大学准教授 鈴木 秀幸, 東京大学准教授 長尾 大道, 東京大学准教授 齋藤 宣一University of Tokyo(東京大学