357 citations · 841 across the 31 of their papers we have counts for
4 papers · 1 filter
Hunting for quantum advantage in electronic structure calculations is a highly non-trivial task
Örs Legeza, Andor Menczer, Miklós Antal Werner +7
In light of major developments over the past decades in both quantum computing and simulations on classical hardware, it is a serious challenge to identify a real-world problem whe…
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…
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…
Towards large-scale restricted active space calculations inspired by the Schmidt decomposition
Gergely Barcza, Miklós Antal Werner, Gergely Zaránd +4
We present an alternative, memory-efficient, Schmidt decomposition-based description of the inherently bipartite restricted active space (RAS) scheme, which can be implemented effo…