Loss-Induced Quantum Information Jet in an Infinite Temperature Hubbard Chain.

Information propagation in the one-dimensional infinite temperature Hubbard model with a dissipative particle sink at the end of a semi-infinite chain is studied. In the strongly interacting limit, the two-site mutual information and the operator entanglement entropy exhibit a rich structure with two propagating information fronts and superimposed interference fringes. A classical reversible cellular automaton model quantitatively captures the transport and the slow, classical part of the correlations but fails to describe the rapidly propagating information jet.

Tensor Network State Algorithms on AI Accelerators.

We introduce novel algorithmic solutions for hybrid CPU-multiGPU tensor network state algorithms utilizing non-Abelian symmetries building on AI-motivated state-of-the-art hardware and software technologies. The presented numerical simulations on the FeMo cofactor, which plays a crucial role in converting atmospheric nitrogen to ammonia, are far beyond the scope of traditional approaches. Our large-scale (2) spin adapted density matrix renormalization group calculations up to bond dimension = 2 on complete active space (CAS) size of 18 electrons in 18 orbitals [CAS(18, 18)] demonstrate that the current limit of exact solution, i.

Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node.

We report cutting edge performance results on a single node hybrid CPU-multi-GPU implementation of the spin adapted Density Matrix Renormalization Group (DMRG) method on current state-of-the-art NVIDIA DGX-H100 architectures. We evaluate the performance of the DMRG electronic structure calculations for the active compounds of the FeMoco, the primary cofactor of nitrogenase, and cytochrome P450 (CYP) enzymes with complete active space (CAS) sizes of up to 113 electrons in 76 orbitals [CAS(113, 76)] and 63 electrons in 58 orbitals [CAS(63, 58)], respectively. We achieve 246 teraFLOPS of sustained performance, an improvement of more than 2.

Predicting the FCI Energy of Large Systems to Chemical Accuracy from Restricted Active Space Density Matrix Renormalization Group Calculations.

We theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization group (DMRG-RAS) method [J. Phys. Chem.