7 papers
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…
Numerical computation of the density of states of aperiodic multiscale Schrödinger operators
Eric Cancès, Daniel Massatt, Long Meng +2
Computing the electronic structure of incommensurate materials is a central challenge in condensed matter physics, requiring efficient ways to approximate spectral quantities such…
A mathematical analysis of IPT-DMFT
Éric Cancès, Alfred Kirsch, Solal Perrin-Roussel
We provide a mathematical analysis of the Dynamical Mean-Field Theory, a celebrated representative of a class of approximations in quantum mechanics known as embedding methods. We…
Semiclassical analysis of two-scale electronic Hamiltonians for twisted bilayer graphene
Eric Cancès, Long Meng
This paper investigates the mathematical properties of independent-electron models for twisted bilayer graphene by examining the density-of-states of corresponding single-particle…