A mathematical insight into ab initio simulations of the solid phase
We give here an introduction to the language of ab initio solid-state theory. Starting from the intrinseque symmetries of a perfect crystal, we show how it is related to band structure theory and give a brief overview of the techniques in use to simulate such systems.
KeywordsBrillouin Zone Periodic Potential Schrodinger Equation Interstitial Region Schrodinger Operator
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