Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
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“Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quantum embedding to decompose a molecule into fragments with a heterogeneous quantum-classical (HQC) method to simulate fragments. We sample fragment electronic configurations on two 156-qubit quantum processors (ibm _ cleveland, ibm _ kobe), using up to 94 qubits, running 9,200 circuits for over 100 hours, collecting 1.3⋅ 10 9 measurement outcomes - the most resource-intensive HQC computation for quantum chemistry to date. We compute fragment wavefunctions via optimized subspace diagonalization on two supercomputers (Fugaku, Miyabi-G), achieving 72.5 % parallel efficiency with scalable distributed linear algebra kernels. We simulate two protein-ligand complexes spanning dispersion- and electrostatics-dominated regimes (11,608 and 12,635 atoms), demonstrate >40× increase in system size and up to 210× improvement in accuracy over the previous state-of-the-art, with HQC matching coupled-cluster (CCSD) accuracy in fragment energies, and establish a scalable pathway for systematically improvable biomolecular simulations.” submitted by /u/Earachelefteye [link] [comments]