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- URN zum Zitieren dieses Dokuments:
- urn:nbn:de:bvb:355-epub-462157
- DOI zum Zitieren dieses Dokuments:
- 10.5283/epub.46215
Zusammenfassung
Modern quantum chemistry calculations are usually implemented for isolated systems—big molecules or atom clusters; total energy and particle number are fixed. However, in many situations, like quantum transport calculations or molecules in a electrochemical environment, the molecule can exchange particles (and energy) with a reservoir. Calculations for such cases require to switch from the ...
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