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geometry optimization
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in: step 2 : cell shape
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how to calculate the coulomb interaction energy per cell
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method
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- 1 month, 1 week ago
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correlation difference between classical and quantum mechanism
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Jacob’s Ladden
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Kohn-Sham equations
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process for symmetry information
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DFT Input
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negative energy?
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about the topic
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Functional Example
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theory vs simulation
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response for question 3
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response for question 2
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response
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- 2 months, 2 weeks ago
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geometry optimization
