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physics.chem-ph2025
Assessing the Reliability of Truncated Coupled Cluster Wavefunction: Estimating the Distance from the Exact Solution
Ádám Ganyecz, Zsolt Benedek, Klára Petrov +4
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. W…
physics.chem-ph2025★ 1 cited
Orbital optimization of large active spaces via AI-accelerators
Örs Legeza, Andor Menczer, Ádám Ganyecz +6
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete a…