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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

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