most citedEfficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation

2 citations · 2 across the 2 of their papers we have counts for

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2 papers

cond-mat.mtrl-sci2025

Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids

Evgeny Moerman, Henrique Miranda, Alejandro Gallo +7

While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at th…

cond-mat.mtrl-sci2025★ 2 cited

Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation

Sudarshan Vijay, Martin Schlipf, Henrique Miranda +4

Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials s…