4 papers
Linear-response time-dependent density-functional theory with local range separation: Core and valence resonances of the neon atom
Jari van Gog, Felipe Zapata, Julien Toulouse
We investigate range-separated hybrids (RSHs) and locally range-separated hybrids (LRSHs) for linear-response time-dependent density-functional theory (TDDFT) Sternheimer calculati…
Strictly localized orbitals from spatial partitioning with the discontinuous Galerkin method
César Feniou, Julien Toulouse
We present a rigorous electronic-structure theory of strictly localized orbitals associated with a spatial partition of the one-electron Hilbert space that remains well defined in…
Geometric Time-Dependent Density Functional Theory
Éric Cancès, Théo Duez, Jari van Gog +3
We provide a new formulation of Time-Dependent Density Functional Theory (TDDFT) based on the geometric structure of the set of states constrained to have a fixed density. Orbital-…
Geometric theory of constrained Schrödinger dynamics with application to time-dependent density-functional theory on a finite lattice
Eric Cancès, Théo Duez, Jari van Gog +3
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundati…