KSSOLV - a MATLAB toolbox for solving the Kohn-Sham equations

  title={KSSOLV - a MATLAB toolbox for solving the Kohn-Sham equations},
  author={Chao Yang and Juan C. Meza and Byounghak Lee and Lin-Wang Wang},
  journal={ACM Trans. Math. Softw.},
We describe the design and implementation of KSSOLV, a MATLAB toolbox for solving a class of nonlinear eigenvalue problems known as the Kohn-Sham equations. These types of problems arise in electronic structure calculations, which are nowadays essential for studying the microscopic quantum mechanical properties of molecules, solids, and other nanoscale materials. KSSOLV is well suited for developing new algorithms for solving the Kohn-Sham equations and is designed to enable researchers in… CONTINUE READING


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