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A calculation that relies on basic and established laws of nature without additional assumptions or special models. Also see 1st principles.
Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools ABINIT :ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
https://nanohub.org/wiki/MaterialScienceSimulationTools
Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of the...
https://nanohub.org/wiki/LearningModuleSiliconBandstructureDFT