Methods of Achieving Simultaneous Relaxation of Electronic and Ionic Degrees of Freedom

The following sections are included:

• Introduction

• Kohn-Sham approach

  • Solving Kohn-Sham equations for a given ionic geometry

  • Iterative schemes for diagonalization of huge matrices

  • Evaluation of electronic charge density

  • Application of group theory in charge density evaluation

  • Special k-points scheme for Brillouin zone summation

  • Solving Kohn-Sham equations self-consistently

  • Evaluation of total energy and Hellmann-Feynman forces

  • Conjugate gradient scheme for ionic geometry optimization

  • Remarks on the Kohn-Sham method for ground state electronic and atomic calculations

• Car-Parrinello's molecular dynamics approach

  • Relaxation of electronic degrees of freedom

  • Relaxation of ionic degrees of freedom

  • Remarks and further considerations on the simultaneous relaxation of electronic and ionic degrees of freedom

  • Global energy minimization by simulated annealing