Benjamin Xu Shi | The ICE Group

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Publications

Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT

BX Shi, RJ Nicholls, JR Yates

(2022)

General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

BX Shi, V Kapil, A Zen, J Chen, A Alavi, A Michaelides

– Journal of Chemical Physics

(2022)

156,

124704

(DOI: 10.1063/5.0087031)