Related papers: Stabilization of Ab Initio Molecular Dynamics Simu…
Simulating Clifford and near-Clifford circuits using the extended stabilizer formalism has become increasingly popular, particularly in quantum error correction. Compared to the state-vector approach, the extended stabilizer formalism can…
We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to…
The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…
A new class of Hermite methods for solving nonlinear conservation laws is presented. While preserving the high order spatial accuracy for smooth solutions in the existing Hermite methods, the new methods come with better stability…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
For Hamiltonian systems, simulation algorithms that exactly conserve numerical energy or pseudo-energy have seen extensive investigation. Most available methods either require the iterative solution of nonlinear algebraic equations at each…
An algorithm of particle-in-cell simulations is described and tested to aid further the actual design of simple vircators working on axially symmetric modes. The methods of correction of the numerical solution, have been chosen and jointly…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
In this study a stabilized finite element method for solving advection-diffusion-reaction equation with spatially variable coefficients has been carried out. Here subgrid scale approach along with algebraic approximation to the sub-scales…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
The formation of the leading-edge vortex (LEV) is a key feature of unsteady flows past aerodynamic surfaces, but is expensive to model in high fidelity computations. Low-order methods based on discrete vortex elements are able to capture…
Kinetic equations model the position-velocity distribution of particles subject to transport and collision effects. Under a diffusive scaling, these combined effects converge to a diffusion equation for the position density in the limit of…
We present the results of non-equilibrium molecular dynamics simulations for the growth of a solid binary alloy from its liquid phase. The regime of high pulling velocities, $V$, for which there is a progressive transition from solute…
The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…
A method for enhancing the stability and robustness of explicit schemes in computational fluid dynamics is presented. The method is based in reformulating explicit schemes in matrix form, which cane modified gradually into semi or…
Capillary phenomena are involved in many industrial processes, especially those dealing with composite manufacturing. However, their modelling is still challenging. Therefore, a finite element setting is proposed to better investigate this…
We propose a finite element method for simulating one-dimensional solid models moving and experiencing large deformations while immersed in generalized Newtonian fluids. The method is oriented towards applications involving microscopic…
The virtual element method was introduced 10 years ago and it has generated a large number of theoretical results and applications ever since. Here, we overview the main mathematical results concerning the stabilization term of the method…
Idealized first-principles models of chemical plants can be inaccurate. An alternative is to fit a Machine Learning (ML) model directly to plant sensor data. We use a structured approach: Each unit within the plant gets represented by one…
In this article, we present a new unified finite element method (UFEM) for simulation of general Fluid-Structure interaction (FSI) which has the same generality and robustness as monolithic methods but is significantly more computationally…