Incremental solver for Orbital-Free Density Functional Theory

François Rousse (1) , Stephane Redon (1)

1 NANO-D-POST [2018-2020] - Algorithms for Modeling and Simulating Nanosystems [2018-...]

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.

Keywords: Ab-initio molecular dynamic; Adaptively Restrained Particle Simulations; Real-Space Finite-Differences; Orbital-Free DFT; Incremental algorithm

Domains: Modeling and Simulation

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⟩