3 papers
physics.chem-ph2026
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…
math.OC2026
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}…
math-ph2023
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…