Algorithmes incrémentaux pour la théorie de la fonctionnelle de la densité.

François Rousse 1
1 NANO-D - Algorithms for Modeling and Simulation of Nanosystems
Inria Grenoble - Rhône-Alpes, LJK - Laboratoire Jean Kuntzmann, INPG - Institut National Polytechnique de Grenoble
Abstract : The ability to model molecular systems on a computer has become a crucial tool for chemists. Indeed molecular simulations have helped to understand and predict properties of nanoscopic world, and during the last decades have had large impact on domains like biology, electronic or materials development. Particle simulation is a classical method of molecular dynamic. In particle simulation, molecules are split into atoms, their inter-atomic interactions are computed, and their time trajectories are derived step by step. Unfortunately, inter-atomic interactions computation costs prevent large systems to be modeled in a reasonable time. In this context, our research team looks for new accurate and efficient molecular simulation models. One of our team's focus is the search and elimination of useless calculus in dynamical simulations. Hence has been proposed a new adaptively restrained dynamical model in which the slowest particles movement is frozen, computational time is saved if the interaction calculus method do not compute again interactions between static atoms. The team also developed several interaction models that benefit from a restrained dynamical model, they often updates interactions incrementally using the previous time step results and the knowledge of which particle have moved. In the wake of our team's work, we propose in this thesis an incremental First-principles interaction models. Precisely, we have developed an incremental Orbital-Free Density Functional Theory method that benefits from an adaptively restrained dynamical model. The new OF-DFT model keeps computation in Real-Space, so can adaptively focus computations where they are necessary. The method is first proof-tested, then we show its ability to speed up computations when a majority of particle are static and with a restrained particle dynamic model. This work is a first step toward a combination of incremental First-principle interaction models and adaptively restrained particle dynamic models. In the wake of our team's work, we propose in this thesis an incremental First-principles interaction models. Precisely, we have developed an incremental Orbital-Free Density Functional Theory method that benefits from an adaptively restrained dynamical model. The new OF-DFT model keeps computation in Real-Space, so can adaptively focus computations where they are necessary. The method is first proof-tested, then we show its ability to speed up computations when a majority of particle are static and with a restrained particle dynamic model. This work is a first step toward a combination of incremental First-principle interaction models and adaptively restrained particle dynamic models.
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François Rousse. Algorithmes incrémentaux pour la théorie de la fonctionnelle de la densité.. Modélisation et simulation. Université Grenoble - Alpes, 2019. Français. ⟨tel-02435781⟩

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