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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?

    Thanks

    amit

     

    https://nanohub.org/answers/question/1711

  2. 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?)

    https://nanohub.org/answers/question/1329

  3. Debanjan Basu

    https://nanohub.org/members/78136

  4. Heeyuen Koh

    https://nanohub.org/members/56621

  5. 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...