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Questions related from Zhaozhan Shi
我的方向是第一性原理计算。该系统是钾离子电池的正极材料K0.5MnO2，旨在通过原子掺杂计算K离子迁移能垒,I used CI-NEB to calculate the transition state, but it never converges. Even if the accuracy is very low, it still doesn't work. Each time,...
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