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Can SeqQuest perform phonon calculations?
Closed | Responses: 1
I was wondering if SeqQuest can do phonon calculations? If not, then is it being planned?
evanscent modes considered?
Closed | Responses: 0
Does the simulation also include evanescent modes? (the “device” section is finite, evanescent waves should be able to couple transmission modes in the leads, right?)
IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
02 Apr 2014 | | Contributor(s):: Kurt Lejaeghere
It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for example, is calculated from the phonon spectrum, and the melting temperature Tm can only be obtained...