A partitioned correlation function approach for atomic properties
| Author | Affiliation | |
|---|---|---|
Verdebout, S. | ||
| Date | Start Page | End Page |
|---|---|---|
2012 | 118 | 118 |
| URI | Access Rights |
|---|---|
| Tezės konferencijos tinklalapyje | Viso teksto dokumentas (atviroji prieiga) / Full Text Document (Open Access) |
| https://hdl.handle.net/20.500.12259/271473 |
Variational methods are used for targeting specific correlation effects by tailoring the configuration space. Independent sets of correlation orbitals, embedded in partitioned correlation functions (PCFs), are produced from multiconfiguration Hartree-Fock (MCHF) and DiracHartree-Fock (MCDHF) calculations. These non-orthogonal functions span configuration state function (CSF) spaces that are coupled to each other by solving the associated generalized eigenvalue problem. The Hamiltonian and overlap matrix elements are evaluated using the biorthonormal orbital transformations and efficient counter-transformations of the configuration interaction eigenvectors [1]. This method was successfully applied for describing the total energy of the ground state of beryllium [2]. Using this approach, we demonstrated the fast energy convergence in comparison with the conventional SD-MCHF method optimizing a single set of orthonormal one-electron orbitals for the complete configuration space.