Issues and challenges in orbital-free density functional calculations

  title={Issues and challenges in orbital-free density functional calculations},
  author={Valentin V. Karasiev and Samuel B. Trickey},
  journal={Computer Physics Communications},
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between allelectron and pseudopotential calculations and, if the latter, construction of the pseudopotential. Another is the stability, speed, and accuracy of solution algorithms. Underlying both is the fundamental issue of satisfactory quality of the approximate functionals (kinetic energy and… CONTINUE READING


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