Tags: density

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  1. NPT Simulator

    29 Aug 2019 | Contributor(s):: Julian C Umeh

    Calculate density and total energy of gas molecules using NPT ensemble

  2. initial guess for density in KS-DFT

    Closed | Responses: 0


    I am working on Finite element method for electronic structure calculations. I am facing convergence problem, when I try to run my code for nanoribbons or nanotube. I have validated...