Related papers: Construction of a minimum energy path for the VT f…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
The computational efficiency of stochastic simulation algorithms is notoriously limited by the kinetic trapping of the simulated trajectories within low energy basins. Here we present a new method that overcomes kinetic trapping while still…
We consider systematic numerical approximation of a viscoelastic phase separation model that describes the demixing of a polymer solvent mixture. An unconditionally stable discretisation method is proposed based on a finite element…
In this work, we derive particle schemes, based on micro-macro decomposition, for linear kinetic equations in the diffusion limit. Due to the particle approximation of the micro part, a splitting between the transport and the collision part…
We propose two efficient energetic spectral-element methods in time for marching nonlinear gradient systems with the phase-field Allen--Cahn equation as an example: one fully implicit nonlinear method and one semi-implicit linear method.…
We present a novel optimization algorithm, element-wise relaxed scalar auxiliary variable (E-RSAV), that satisfies an unconditional energy dissipation law and exhibits improved alignment between the modified and the original energy. Our…
Critical points of energy functionals, which are of broad interest, for instance, in physics and chemistry, in solid and quantum mechanics, in material science, or in general diffusion-reaction models arise as solutions to the associated…
Phase field models are promising to tackle various fracture problems where a diffusive crack is introduced and modelled using the phase variable. Owing to the non-convexity of the energy functional, the derived partial differential…
Balanced truncation (BT) is a model reduction method that utilizes a coordinate transformation to retain eigen-directions that are highly observable and reachable. To address realizability and scalability of BT applied to highly stiff and…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
Given a multidimensional free-energy or potential-energy landscape, finding reaction paths that connect an initial (or reactant) state and a final (or product) state is important for biophysics and materials science. The likelihood of a…
The phase field paradigm, in combination with a suitable variational structure, has opened a path for using Griffith's energy balance to predict the fracture of solids. These so-called phase field fracture methods have gained significant…
We develop finite element methods for coupling the steady-state Onsager--Stefan--Maxwell equations to compressible Stokes flow. These equations describe multicomponent flow at low Reynolds number, where a mixture of different chemical…
This paper presents a simplified implementation of the arc-length method for computing the equilibrium paths of nonlinear structural mechanics problems using the finite element method. In the proposed technique, the predictor is computed by…
Railway transition zones (RTZs) experience higher rates of degradation compared to open tracks, which leads to increased maintenance costs and reduced vailability. Despite existing literature on railway track assessment and maintenance,…
In this work, we propose a fully discrete energy stable scheme for the phase-field moving contact line model with variable densities and viscosities. The mathematical model consists of a Cahn-Hilliard equation, a Navier-Stokes equation and…
This paper aims to investigate a full numerical approximation of non-autonomous semilnear parabolic partial differential equations (PDEs) with nonsmooth initial data. Our main interest is on such PDEs where the nonlinear part is stronger…
In this paper, we propose an adaptive framework for the variable power of the fractional least mean square (FLMS) algorithm. The proposed algorithm named as robust variable power FLMS (RVP-FLMS) dynamically adapts the fractional power of…
We present a new temporal discretization paradigm for developing energy-production-rate preserving numerical approximations to thermodynamically consistent partial differential equation systems, called the supplementary variable method. The…
We introduce an extension to the Weighted Ensemble (WE) path sampling method to restrict sampling to a one dimensional path through a high dimensional phase space. Our method, which is based on the finite-temperature string method, permits…