Incremental solver for Orbital-Free Density Functional Theory

François Rousse 1 Stephane Redon 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 : First-principle calculations are still a challenge since they require a great amount of computational time. In this paper, we introduce a new algorithm to perform Orbital-Free Density Functional Theory (OF-DFT) calculations. Our new algorithm focuses computational efforts on important parts of the particle system, which, in the context of Adaptively Restrained Particle Simulations (ARPS) allows us to accelerate particle simulations.
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Submitted on : Tuesday, May 21, 2019 - 2:25:01 PM
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François Rousse, Stephane Redon. Incremental solver for Orbital-Free Density Functional Theory. Journal of Computational Chemistry, Wiley, inPress, pp.1-51. ⟨10.1002/jcc.25854⟩. ⟨hal-02135603⟩

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