The Importance of Going beyond the Independent Atom Model When Predicting UED Signals from Simulations

Correction to “Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom Alloys”

2026-06-02

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OA

AI

P

Phillips Hutchison

Z

Ziyang Wei

E

Emily A. Carter *

DOI：10.1021/acs.jctc.6c00911

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Keywords:

Adsorption

Alloys

Basis sets

Embedding

Thermodynamic properties