Section: New Results

Incremental Algorithms for Orbital-Free Density Functional Theory

Participants : François Rousse, Stephane Redon.

We have started a new PhD to develop incremental algorithms for electronic structure calculation.

Density Functional Theory (DFT) permits to simulate the electronic structure of a molecular system without solving the Schrödinger equation, but by finding incrementally the electronic density that minimizes the system's energy. The most used method is based on the determination of molecular orbitals. It has been shown to be an accurate method but the computation of the energy makes it too slow for the study of big systems ($>{10}^3$ atoms) or dynamical ones. The Orbital-Free DFT, although less precise, is faster and can simulate the electronic density of systems up to ${10}^6$ atoms. The aim of the PhD research is to develop new algorithms for Orbital-Free DFT that are incremental, i.e. whose complexity depends on the atoms that are adaptively simulated.