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Showing 1 to 3 of 3 for “"Downfolding"”.
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Insights into correlated electron systems from first-principles quantum Monte Carlo
… properties varied with spin texture. Using a downfolding procedure combined with FN-DMC and tools from data science, I analyzed the importance of a wide class of effective model terms in describing an Fe-Se diatomic molecule. The study determined that Hund's coupling was the most important …
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First principles quantum Monte Carlo study of correlated electronic systems
… formulated three ab initio density matrix based downfolding (AIDMD) methods to downfold the ab initio systems into effective lattice models. We have demonstrated the successfulness of these methods by applying them to molecules (H2) and periodic systems (hydrogen chain and graphene).
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Effective model Hamiltonian downfolded from first principles
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-04-12 without embargo terms