Patent ID: 6460014
Filing Date: 2002-10-01
Classification: G16C

Abstract:
A computer implemented method of modeling an interaction between a first group of one or more atoms and a second group of one or more atoms, wherein at least a portion of said first group of one or more atoms is characterized by a quadrupole polarizability tensor, said method comprising:defining, for at least a first atom of said first group of atoms, elements of an atomic dipole polarizability tensor utilizing derivatives of elements of said quadrupole polarizability tensor; calculating a dipole moment induced in said at least a first atom of said first group of atoms by a local electric field, said local electric field being dependent on a relative orientation and separation of said first group of one or more atoms and said second group of one or more atoms; determining an interaction energy between said first group of one or more atoms and said second group of one or more atoms which includes a contribution from said induced dipole moment; and outputting said interaction energy.