what

NUMERICAL SOLUTION

  • Lots of ways to solve Schroedinger's equation, divided broadly into
    1. so-called ``abinitio'' methods where the Schroedinger equation is solved with some ``good'' approximations, [ABINIT]
    2. ``tightbinding'' methods where the Schroedinger equation is solved in a tightbinding approximation, [OXON][PLATO]
    3. classical potential methods, where interatomic potentials are deduced from experiment and ``abinitio'' results, [Technion codes]. Many people (usually engineers or experimental physicists) claim that ``Classical potentials are a waste of time''. NOT TRUEwhat, the only real problem with their use is that you can't get band gaps out of them.

  • To include dynamics must also solve equations of motion. This can be done in combination with any method of solving the Schroedinger equation, with ``abinitio'' its called Car-Parinello Molecular Dynamics. Also use static algorithms like Metropolis/Simulated Annealing, Simulated Tempering and Conjugate Gradient.

    [BACK][NEXT]