First-Principles Prediction of Structures and Properties in Crystals
The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approa...
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| Year of Publication: | 2019 |
| Language: | English |
| Physical Description: | 1 electronic resource (128 p.) |
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Electronic
| DOAB Directory of Open Access Books | Available |