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We present a new time integrator for articulated body dynamics. We formulate the governing equations of the dynamics using only the position variables and recast the position-based articulated dynamics as an optimization problem. Our…
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…
Quasi-static time series (QSTS) simulations have great potential for evaluating the grid's ability to accommodate the large-scale integration of distributed energy resources. However, as grids expand and operate closer to their limits,…
Shallow, CNOT-efficient quantum circuits are crucial for performing accurate computational chemistry simulations on current noisy quantum hardware. Here, we explore the usefulness of non-iterative energy corrections, based on the method of…
In this work, we propose a numerical approach for simulations of large deformations of interfaces in a level set framework. To obtain a fast and viable numerical solution in both time and space, temporal discretization is based on the…
The following paper presents two simulation strategies for compressible two-phase or multicomponent flows. One is a full non-equilibrium model in which the pressure and velocity are driven towards the equilibrium at interfaces by numerical…
We focus here on a class of fourth-order parabolic equations that can be written as a system of second-order equations by introducing an auxiliary variable. We design a novel second-order fully discrete mixed finite element method to…
In this work we analyze an optimized artificial fixed-stress iteration scheme for the numerical approximation of the Biot system modelling fluid flow in deformable porous media. The iteration is based on a prescribed constant artificial…
The aim of this paper is to propose a new numerical model to simulate 2D vesicles interacting with a newtonian fluid. The inextensible membrane is modeled by a chain of circular rigid particles which are maintained in cohesion by using two…
Solving fluid-structure interaction (FSI) problems when the densities are similar (large added mass), such as in hemodynamics, is challenging since the stability and convergence of the adopted numerical scheme could be compromised. In…
A second-order-accurate finite volume method, hybridized by blending an extended double-flux algorithm and a traditionally conservative scheme, is developed. In this scheme, hybrid convective fluxes as well as hybrid interpolation…
We propose a numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…
Hamilton's equations are fundamental for modeling complex physical systems, where preserving key properties such as energy and momentum is crucial for reliable long-term simulations. Geometric integrators are widely used for this purpose,…
With the increased penetrations of distributed energy resources (DERs), the need for integrated transmission and distribution system analysis (T&D) is imperative. This paper presents an integrated unbalanced T&D analysis framework using an…
The athermal quasistatic deformation method provides an elegant solution to overcome the limitation of short time spans in molecular simulations. It provides overdamped conditions, allowing for the extraction of purely structural responses…
The Sequential Fully Implicit (SFI) method was proposed to simulate coupled immiscible multiphase fluid flow in porous media. Later, it was extended to the black-oil model, whereby the gas component is allowed to dissolve in the oil phase.…
We benchmark a selection of semiclassical and perturbative dynamics techniques by investigating the correlated evolution of a cavity-bound atomic system to assess their applicability to study problems involving strong light-matter…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
Two phase flows that include phase transition, especially phase creation, with a sharp interface remain a challenging task for numerics. We consider the isothermal Euler equations with phase transition between a liquid and a vapor phase.…
In this article we introduce a novel coupled algorithm for massively parallel direct numerical simulations of electrophoresis in microfluidic flows. This multiphysics algorithm employs an Eulerian description of fluid and ions, combined…