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physics.chem-ph2025
Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems
Evgueni Dinvay, Rasmus Vikhamar-Sandberg
The multiconfiguration self-consistent field (MCSCF) method is revisited with a specific focus on two-electron systems for simplicity. The wave function is represented as a linear…
physics.chem-ph2025
Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRG
Martina Nibbi, Luca Frediani, Evgueni Dinvay +1
The density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated b…