ab initio model

Computational Materials Physics › Forums › the ab initio way › ab initio model

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  • September 20, 2017 at 9:26 pm #1301
    Hanof
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    1- Quantum mechanics describes molecules in terms of interactions among nuclei and electrons, and molecular geometry in terms of minimum energy arrangements of nuclei

    2- classical mechanics describes molecules in terms of “bonded atoms”

    September 21, 2017 at 8:12 am #1307
    eyob2014
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    Correct! Newton’s law is ab initio for classical mechanics, as electric field is for quantum mechanics.

    September 21, 2017 at 8:16 am #1308
    eyob2014
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    First idea are very important for further understanding to transform into different models.

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