Metastable transitions in Langevin dynamics can exhibit rich behaviours that are markedly different from its overdamped limit. In addition to local alterations of the transition path geometry, more fundamental global changes may exist. For instance, when the dissipation is weak, heteroclinic connections that exist in the overdamped limit do not necessarily have a counterpart in the Langevin system, potentially leading to different transition rates. Furthermore, when the friction coefficient depends on the velocity, the overdamped limit no longer exists, but it is still possible to efficiently find instantons. The approach, we employed for these discoveries, was based on (i) a simple rewriting of the Freidlin–Wentzell action in terms of time-reversed dynamics and (ii) an adaptation of the string method, which was originally designed for gradient systems, to this specific non-gradient system.

We propose a general framework of computing interfacial structures between two modulated phases. Specifically we propose to use a computational box consisting of two half spaces, each occupied by a modulated phase with given position and orientation. The boundary conditions and basis functions are chosen to be commensurate with the bulk phases. We observe that the ordered nature of modulated structures stabilizes the interface, which enables us to obtain optimal interfacial structures by searching local minima of the free energy landscape. The framework is applied to the Landau-Brazovskii model to investigate interfaces between modulated phases with different relative positions and orientations. Several types of novel complex interfacial structures emerge from the calculations.

An accurate and direct algorithm for solving the semiclassical Boltzmann equation with relaxation time approximation in phase space is presented for parallel treatment of rarefied gas flows of particles of three statistics. The discrete ordinate method is first applied to discretize the velocity space of the distribution function to render a set of scalar conservation laws with source term. The high order weighted essentially non-oscillatory scheme is then implemented to capture the time evolution of the discretized velocity distribution function in physical space and time. The method is developed for two space dimensions and implemented on gas particles that obey the Maxwell-Boltzmann, Bose-Einstein and Fermi-Dirac statistics. Computational examples in one- and two-dimensional initial value problems of rarefied gas flows are presented and the results indicating good resolution of the main flow features can be achieved. Flows of wide range of relaxation times and Knudsen numbers covering different flow regimes are computed to validate the robustness of the method. The recovery of quantum statistics to the classical limit is also tested for small fugacity values.

The Cubic-Polynomial Interpolation scheme has been developed and applied to many practical simulations. However, it seems the existing Cubic-Polynomial Interpolation scheme are restricted to uniform rectangular meshes. Consequently, this scheme has some limitations to problems in irregular domains. This paper will extend the Cubic-Polynomial Interpolation scheme to triangular meshes by using some spline interpolation techniques. Numerical examples are provided to demonstrate the accuracy of the proposed schemes.

A detailed comparison of continuum and valence force field strain calculations in quantum-dot structures is presented with particular emphasis to boundary conditions, their implementation in the finite-element method, and associated implications for electronic states. The first part of this work provides the equation framework for the elastic continuum model including piezoelectric effects in crystal structures as well as detailing the Keating model equations used in the atomistic valence force field calculations. Given the variety of possible structure shapes, a choice of pyramidal, spherical and cubic-dot shapes is made having in mind their pronounced shape differences and practical relevance. In this part boundary conditions are also considered; in particular the relevance of imposing different types of boundary conditions is highlighted and discussed.