Theses and Dissertations (1-1 of 1)

  1. A Matlab Prototyping Platform for Real-Space Density Functional Theory

    10 Jun 2021 | Contributor(s):: Xu, Qimen

    Advisors: Phanish Suryanarayana, Edmond Chow, Andrew Medfordwe present M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as...