3 Replies Latest reply on May 30, 2013 5:04 AM by S Aravamudhan

    How are professional researchers doing for avoiding the singularity of Coulomb potential when they do computations about atom or molecules to solve the Schroedinger equation numerically?

    Mitsuru Yamada

      Dear ACS Chemists, Sirs!

      I am an amature physicist.

      I often do computer simulation, or resolve Schroedinger eigenvalue equation using computer.

      The problem is the Coulomb potential.

      Its amplitude decreases inversely with the distance from a electric charge.

      The trouble occurs when I choose a lattice system of which one lattice point coincides with the charge position.

      Then the computer shows message that zero division error has occured.


      How are the professionals who are doing computation about an actually reallistic atom or a reallistic molecule resolving this trouble in order to obtain a numerically reliable solution?



      Pithecantropus Japonicus who, in a cave, is tinkering an abacus without knowing its meaning.

      April 15, 2013