Örs Legeza (2023.11.01 - 2024.11.30)

Wigner Research Centre for Physics

Publications:
[1] Parallel implementation of the Density Matrix Renormalization Group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node
[2] Two-dimensional quantum lattice models via mode optimized hybrid CPU-GPU density matrix renormalization group method
[3] Boosting the effective performance of massively parallel tensor network state algorithms on hybrid CPU-GPU based architectures via non-Abelian symmetries
[4] Massively Parallel Tensor Network State Algorithms on Hybrid CPU-GPU Based Architectures
[5] Cost optimized ab initio tensor network state methods: industrial perspectives

Abstract: Numerical simulation of quantum systems in which correlations between electrons are strong, i.e., they cannot be described by perturbation theory is in the focus of modern physics and chemistry. This, however, poses major challenge as the computational complexity usually scales exponentially with system size. Therefore, those algorithms in which such scaling can be reduced to polynomial form is subject of intense research.

The density matrix renormalization group (DMRG) method fulfills such criteria. In addition, the related matrix and tensor algebra can be organized into millions of independent subtaks, that makes the method ideal for massive parallelization. Using our code, during the first phase of the project (2021-2022) we have already performed large scale simulations on various quantum systems which lead to two publications accessible on arXiv:

[1] Massively Parallel Tensor Network State Algorithms on Hybrid CPU-GPU Based Architectures, Andor Menczer, Örs Legeza, arXiv:2305.05581 (2023)

[2] Boosting the effective performance of massively parallel tensor network state algorithms on hybrid CPU-GPU based architectures via non-Abelian symmetries, Andor Menczer, Örs Legeza, arXiv:2309.16724 (2023)

The GPU Laboratory is explicitly cited in the acknowledgement in Ref.[1] as part of the results were generated via project phase-1. In the second phase of the project we aim to further test our simulations using A100 GPU based infrastructure. Depending on the results we intend to update or extend results reported in Ref.[2].