Abstract
Many important properties of materials can be ascertained through a description of their electronic-structure -- a description of the quantum orbitals available to electrons in the system (in analogy with the 1S, 2S, 2P, etc. orbitals in atoms) and transition probabilities among the orbitals in the presence of an external perturbation (e.g., shining light on the material).
Original language | American English |
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Title of host publication | Exascale Scientific Applications: Scalability and Performance Portability |
Subtitle of host publication | Chapman & Hall/CRC Computational Science Series |
Editors | T. P. Straatsma, K. B. Antypas, T. J. Williams |
Pages | 481-506 |
State | Published - 2017 |
NREL Publication Number
- NREL/CH-2C00-72392
Keywords
- electronic structure
- quantum orbitals
- transition