128,373 research outputs found

    The ReaxFF reactive force-field : development, applications and future directions

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    The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method

    Computational Physics on Graphics Processing Units

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    The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing on classical molecular dynamics, and on quantum simulations for electronic structure calculations using the density functional theory, wave function techniques, and quantum field theory.Comment: Proceedings of the 11th International Conference, PARA 2012, Helsinki, Finland, June 10-13, 201

    A geometric approach to three-dimensional hipped bipedal robotic walking

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    This paper presents a control law that results in stable walking for a three-dimensional bipedal robot with a hip. To obtain this control law, we utilize techniques from geometric reduction, and specifically a variant of Routhian reduction termed functional Routhian reduction, to effectively decouple the dynamics of the three-dimensional biped into its sagittal and lateral components. Motivated by the decoupling afforded by functional Routhian reduction, the control law we present is obtained by combining three separate control laws: the first shapes the potential energy of the sagittal dynamics of the biped to obtain stable walking gaits when it is constrained to the sagittal plane, the second shapes the total energy of the walker so that functional Routhian reduction can be applied to decoupling the dynamics of the walker for certain initial conditions, and the third utilizes an output zeroing controller to stabilize to the surface defining these initial conditions. We numerically verify that this method results in stable walking, and we discuss certain attributes of this walking gait

    Discontinuous Galerkin approximations in computational mechanics: hybridization, exact geometry and degree adaptivity

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    Discontinuous Galerkin (DG) discretizations with exact representation of the geometry and local polynomial degree adaptivity are revisited. Hybridization techniques are employed to reduce the computational cost of DG approximations and devise the hybridizable discontinuous Galerkin (HDG) method. Exact geometry described by non-uniform rational B-splines (NURBS) is integrated into HDG using the framework of the NURBS-enhanced finite element method (NEFEM). Moreover, optimal convergence and superconvergence properties of HDG-Voigt formulation in presence of symmetric second-order tensors are exploited to construct inexpensive error indicators and drive degree adaptive procedures. Applications involving the numerical simulation of problems in electrostatics, linear elasticity and incompressible viscous flows are presented. Moreover, this is done for both high-order HDG approximations and the lowest-order framework of face-centered finite volumes (FCFV).Peer ReviewedPostprint (author's final draft
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