4 papers · 1 filter
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
Laura Grazioli, Yukuan Hu, Tommaso Nottoli +2
The computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant challenge in quantum chemistry, both theoretically…
A quadratic Grassmann manifold optimization problem arising from quantum embedding methods
Thomas Ayral, Eric Cancès, Fabian M. Faulstich +2
This article presents a mathematical analysis and numerical strategies for solving the optimization problem of minimizing the quadratic function $J(P) = \text{Tr}(BP)- \frac{1}{2}…
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…