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Configuration interaction wave functions: A seniority number approach
(American Institute of Physics, 2014-06)
This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of ...
Configurational entropy of systems with non-additive lateral interactions
(Elsevier Science, 2012-12)
The configurational entropy per site of a lattice gas model with non-additive interactions between adsorbed particles for square, triangular and honeycomb lattices is discussed in the present study. The model used here ...
A hybrid configuration interaction treatment based on seniority number and excitation schemes
(American Institute Of Physics, 2014-12)
We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based ...
Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions
(American Institute of Physics, 2018-01)
This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, ...
Theoretical ro-vibrational spectrum of CF+
(PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)
We determined the energies for ro-vibrational transitions of fluoromethylidynium (CF+) using a numerical variational approach and a Potential Energy Function calculated with the internally contracted multireference, ...
Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework
(Elsevier Academic Press Inc, 2018-01)
In this work we project the Hamiltonian of an N-electron system onto a set of N-electron determinants cataloged by their seniority numbers and their excitation levels with respect to a reference determinant. We show that, ...