SYSTEM AND METHOD OF CALCULATING ELECTRON DYNAMICS USING SPIN-DEPENDENT QUANTUM TRAJECTORIES

摘要

PPROBLEM TO BE SOLVED: To provide systems and methods with which electrons or ion dynamics that uses spin-dependent quantum trajectories is calculated. PSOLUTION: According to one exemplary embodiment of the present invention, electrons or ion dynamics are obtained by solving a set of equations for the motion of electrons by using spin-dependent quantum trajectories calculated from electron current with one equation for each electron in the atomic structure of a material of interest. The set of equations is a time-dependent Schrodinger equation or Dirac equation related to nonrelativistic and relativistic conditions, respectively. The electron current contains a set of spin-dependent terms that guarantee, in accordance with the Fermi-Dirac statistics. Steady-state solutions of a set of equations for the motion of the electrons are a set of wave functions in three-dimensional space and time. The spin-dependent quantum trajectories for each of the electrons are updated at each solution cycle, and thus, mean-field approximation is avoided. PCOPYRIGHT: (C)2011,JPO&INPIT