5 papers
Controlling in Broken-symmetry Density Functional Theory Calculations via Constrained Optimization
Jeronimo Lira, Juan E. Peralta
Accurate determination of magnetic exchange coupling constants () from density functional theory (DFT) remains challenging, particularly for open-shell systems where broken-symm…
Is the matrix completion of reduced density matrices unique?
Gustavo E. Massaccesi, Ofelia B. Oña, Luis Lain +4
Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffice…
Determining the ensemble N-representability of Reduced Density Matrices
Ofelia B. Oña, Gustavo E. Massaccesi, Pablo Capuzzi +5
The N-representability problem for reduced density matrices remains a fundamental challenge in electronic structure theory. Following our previous work that employs a unitary-evolu…
The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
Yashpal Singh, Juan E Peralta, Koblar Alan Jackson
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a deta…
Determining the N-representability of a reduced density matrix via unitary evolution and stochastic sampling
Gustavo. E. Massaccesi, Ofelia. B. Oña, Pablo Capuzzi +6
The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtai…