Subspace effective potential theory for configuration interaction

Andreas K. Theophilou, Vitaly N. Glushkov
  • International Journal of Quantum Chemistry, January 2016, Wiley
  • DOI: 10.1002/qua.25067

Why is it important?

This choice of orbitals puts the ground and excited states on equal footing, increasing in this way the accuracy and speed of configuration interaction calculations by which properties of the excited states of atoms, molecules and solids can be derived.

Perspectives

Professor ANDREAS K. THEOPHILOU (Author)
'DEMOKRITOS' National Center for Scientific Research

Tthe implementation of the above method was obtained by using the direct mapping theory, because of limited software facilities and therefore we did not obtained the optimum set of orbitals. One could do the exact minimization and obtain improved calculations. Any help from me is wellcome.

The following have contributed to this page: Professor Vitaly Nikolayevich Glushkov and Professor ANDREAS K. THEOPHILOU