Northwestern Chemistry welcomes Joonho Lee from Harvard University, hosted by Roel Tempelaar.
Condensed-Phase Quantum Chemistry: From Correlated Electrons to Polarons
Predicting the properties of condensed-phase materials from first principles requires accurate treatments of electron–electron and electron–phonon interactions. In this talk, I will present our group’s progress in developing and solving materials-specific many-body Hamiltonians for complex solids. In the first half, I will discuss our recent advances in auxiliary-field quantum Monte Carlo (AFQMC) for ab initio ground-state calculations of solids. I will show that we can now converge calculations for simple solids toward both the thermodynamic and complete-basis-set limits, laying the groundwork for predictive simulations of more complex materials. In the second half, I will turn to materials with strong electron–phonon interactions, where electrons become dressed by lattice distortions to form quasiparticles known as polarons. I will discuss our recent progress in describing the ground-state properties and dynamics of polarons from first principles and highlight emerging opportunities for understanding their behavior in realistic materials.
Jeta Remaley
Email