Intro The practical goal of this project is to produce the simplified analytic gradients of the energy given a model Hamiltonian and a wavefunction ansatz in the second quantization notation. This includes the Wick's contraction, the variational differentiation, and the counting of the symmetry factor.
Talk
A meta programming approach to automatic differentiation, IPAM Reunion, 2023.
Localization of Kohn-Sham Orbitals
Intro A variational formulation of the localized Wannier orbitals. Localizing the Wannier orbitals is very well studied optimization problem, and it has been known that the optimization is full of local minimums. We remove these local minimums at a theoretical level and provide an implementation that demonstrates a 10-70x speed up.
Paper arXiv: 2305.09929. Submitted a long time ago...