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. 2026 May 7;22(10):5174–5184. doi: 10.1021/acs.jctc.6c00403

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© 2026 The Authors. Published by American Chemical Society

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Schematic illustration of the DFET/ECW calculation setup. The total simulation cell (a) is partitioned into a cluster of interest (c) and its surrounding environment (b). The CW calculation is performed on the cluster in the presence of the embedding potential (d) derived from DFET. The blue and yellow isosurfaces represent the attractive and repulsive components of the embedding potential, respectively, plotted at V _emb = ±0.3 V, depicting the interaction between the environment (b) and the cluster (c).