5 papers
Hunting for quantum advantage in electronic structure calculations is a highly non-trivial task
Ãrs 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…
Mixed-precision ab initio tensor network state methods adapted for NVIDIA Blackwell technology via emulated FP64 arithmetic
Cole Brower, Samuel Rodriguez Bernabeu, Jeff Hammond +5
We report cutting-edge performance results via mixed-precision spin adapted ab initio Density Matrix Renormalization Group (DMRG) electronic structure calculations utilizing the Oz…
Orbital optimization of large active spaces via AI-accelerators
Ãrs Legeza, Andor Menczer, Ãdám 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…
Tensor network state methods and quantum information theory for strongly correlated molecular systems
Miklós Antal Werner, Andor Menczer, Ãrs Legeza
A brief pedagogical overview of recent advances in tensor network state methods are presented that have the potential to broaden their scope of application radically for strongly c…
Cost optimized ab initio tensor network state methods: industrial perspectives
Andor Menczer, Ãrs Legeza
We introduce efficient solutions to optimize the cost of tree-like tensor network state method calculations when an expensive GPU-accelerated hardware is utilized. By supporting a…