Exploring the Harmony between Theory and Computation - Toward a unified electronic structure theory
Liqiang Wei
Abstract
The physical aspect of a general perturbation theory is explored. Its role as a physical principle for understanding the interaction among the matters with different levels of hierarchy is appreciated. It is shown that the general perturbation theory can not only be used for understanding the various electronic phenomena including the nature of chemical bonds but also serve as a unified theme for constructing general electronic structure theories and calculation schemes.
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