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cond-mat.mtrl-sci2023
Enhancing carrier transfer properties of Na-rich anti-perovskites, Na4OM2 with tetrahedral anion groups: an evaluation through first-principles computational analysis
Shenglin Xu, Qinfu Zhao, Ronglan Zhang +2
The practical application of Na-based solid-state electrolytes (SSEs) is limited by their low level of conduction. To evaluate the impact of tetrahedral anion groups on carrier mig…
physics.comp-ph2023
GUGA-based MRCI approach with Core-Valence Separation Approximation (CVS) for the calculation of the Core-Excited States of molecules
Qi Song, Baoyuan Liu, Junfeng Wu +4
We develop and demonstrate how to use the GUGA-based MRCISD with Core-Valence Separation approximation (CVS) to compute the core-excited states. Firstly, perform a normal SCF or va…