Generalized spin in the variance-based wave function optimization method within the doubly occupied configuration interaction framework
DR Alcoba, L Lain, A Torre, TR Ayala… - The Journal of …, 2024 - ACS Publications
In this work, we implement a generalized spin formulation of the doubly occupied
configuration interaction methodology using the energy variance of the N-electron …
configuration interaction methodology using the energy variance of the N-electron …
Quantum Information Patterns Between Atoms in a Molecule
Quantum information theory provides a powerful toolbox of descriptors that characterize
many‐electron systems based on quantum information patterns between open quantum …
many‐electron systems based on quantum information patterns between open quantum …
Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states
In spin frustrated H 3-rings, variationally minimal single Slater determinant descriptions
break S^ 2 and S^ z symmetries in an effort to simultaneously minimise the interactions …
break S^ 2 and S^ z symmetries in an effort to simultaneously minimise the interactions …
Spin-constrained Hartree–Fock and the generator coordinate method for the 2-site Hubbard model
We present a mathematical analysis of the spin-constrained Hartree–Fock solutions (CHF)
of the 2-site Hubbard model. The analysis sheds light on the spin-symmetry breaking …
of the 2-site Hubbard model. The analysis sheds light on the spin-symmetry breaking …