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20182026
most citedDownfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach

27 citations · 59 across the 5 of their papers we have counts for

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Showing 2021Show all

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cond-mat.str-el2021★ 9 cited

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

Brandon Eskridge, Henry Krakauer, Hao Shi +1

We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general co…