Tags: phonon

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  1. Can SeqQuest perform phonon calculations?

    Closed | Responses: 1

    I was wondering if SeqQuest can do phonon calculations? If not, then is it being planned?





  2. 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...

  3. 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?)


  4. Debanjan Basu


  5. Heeyuen Koh