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.

Simulating Chiral Spin Liquids with Projected Entangled-Pair States.

Doubts have been raised on the representation of chiral spin liquids exhibiting topological order in terms of projected entangled pair states (PEPSs). Here, starting from a simple spin-1/2 chiral frustrated Heisenberg model, we show that a faithful representation of the chiral spin liquid phase is in fact possible in terms of a generic PEPS upon variational optimization. We find a perfectly chiral gapless edge mode and a rapid decay of correlation functions at short distances consistent with a bulk gap, concomitant with a gossamer long-range tail originating from a PEPS bulk-edge correspondence.

Critical Lattice Model for a Haagerup Conformal Field Theory.

We use the formalism of strange correlators to construct a critical classical lattice model in two dimensions with the Haagerup fusion category H_{3} as input data. We present compelling numerical evidence in the form of finite entanglement scaling to support a Haagerup conformal field theory (CFT) with central charge c=2. Generalized twisted CFT spectra are numerically obtained through exact diagonalization of the transfer matrix, and the conformal towers are separated in the spectra through their identification with the topological sectors.

Quasiparticles in Quantum Spin Chains with Long-Range Interactions.

We study quasiparticle excitations for quantum spin chains with long-range interactions using variational matrix product state techniques. It is confirmed that the local quasiparticle ansatz is able to capture those excitations very accurately, even when the correlation length becomes very large and in the case of topological nontrivial excitation such as spinons. It is demonstrated that the breaking of the Lieb-Robinson bound follows from the appearance of cusps in the dispersion relation, and evidence is given for a crossover between different quasiparticles as the long-range interactions are tuned.