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Journal Articles Journal of Computational Chemistry Year : 2019

Incremental solver for Orbital-Free Density Functional Theory

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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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Dates and versions

hal-02135603 , version 1 (21-05-2019)

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François Rousse, Stephane Redon. Incremental solver for Orbital-Free Density Functional Theory. Journal of Computational Chemistry, 2019, 40 (23), pp.2013-2027. ⟨10.1002/jcc.25854⟩. ⟨hal-02135603⟩
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