E. J. Zak

Fault‐Tolerant Quantum Simulation of the Pauli‐Breit Hamiltonian for Ab Initio Hybrid Quantum‐Classical Molecular Design With Applications to Photodynamic Therapy

ABSTRACT Relativistic spin effects are driving subtle molecular processes ranging from intersystem crossing in photodynamic therapy to spin‐mediated catalysis and high‐resolution spectroscopy. These effects can be described by the Pauli‐Breit Hamiltonian, which extends the nonrel...