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We incorporate explicit, non-perturbative treatment of spin-orbit couplinginto ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. Theapproach allows a general computational framework for molecular and bulksystems in which materials specificity, electron correlation, and spin-orbitcoupling effects can be captured accurately and on equal footing, withfavorable computational scaling versus system size. We adopt relativisticeffective-core potentials which have been obtained by fitting to fullyrelativistic data and which have demonstrated a high degree of reliability andtransferability in molecular systems. This results in a 2-componentspin-coupled Hamiltonian, which is then treated by generalizing the ab initioAFQMC approach. We demonstrate the method by computing the electron affinity inPb, the bond dissociation energy in Br$_2$ and I$_2$, and solid Bi.

Ab initio Calculations in Atoms, Molecules, and Solids, Treating Spin-Orbit Coupling and Electron Interaction on Equal Footing