H-NESSi: the hierarchical non-equilibrium systems simulation package

Blommel, Thomas (avtor), Kovačević, Jeremija (avtor), Kaye, Jason (avtor), Gull, Emanuel (avtor), Vučičević, Jakša (avtor), Golež, Denis (avtor)

We present H-NESSi (The Hierarchical Non-Equilibrium Systems Simulation package), an open-source software package for solving the Kadanoff-Baym equations (KBE) of nonequilibrium Green’s function (NEGF) theory using hierarchical low-rank compression techniques. The simulation of correlated quantum systems out of equilibrium is severely limited by the cubic scaling in propagation time and quadratic memory growth associated with conventional two-time formulations. H-NESSi overcomes these limitations by combining high-order time-stepping schemes with hierarchical off-diagonal low-rank (HODLR) representations of the retarded and lesser Green’s functions, enabling controllable accuracy at substantially reduced computational cost and memory usage. Imaginary-time quantities are efficiently represented using the discrete Lehmann representation (DLR), enabling compact and accurate treatment of thermal initial states. The implementation supports multiorbital systems, adaptive singular value truncation, and both shared-memory (OpenMP) and distributed-memory (MPI) parallelization strategies suitable for large-scale lattice calculations. The workflow closely mirrors established NEGF frameworks while introducing compression transparently into the propagation procedure. Benchmark applications to driven superconductors within dynamical mean-field theory and to the two-dimensional Hubbard model demonstrate favorable scaling compared to conventional implementations, with asymptotic time complexity significantly below the cubic scaling of uncompressed approaches. H-NESSi thus enables long-time and large-system nonequilibrium simulations of correlated quantum materials, which were previously computationally prohibitive.

• Jezik: Angleški jezik
• Ključne besede: numerical simulations, nonequilibrium dynamics, quantum many-body problems, Keldysh formalism, Kadanoff-Baym equations, hierarchical low-rank compression
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FMF - Fakulteta za matematiko in fiziko
• Status publikacije: Objavljeno
• Različica publikacije: Recenzirani rokopis
• Leto izida: 2026
• Št. strani: 22 str.
• Številčenje: Vol. 327, art. no. 110256
• PID: 20.500.12556/RUL-188097
• UDK: 53
• ISSN pri članku: 0010-4655
• DOI: 10.1016/j.cpc.2026.110256
• COBISS.SI-ID: 291495427
• Datum objave v RUL: 18.09.2026

Gradivo je del revije

• Naslov: Computer physics communications
• Skrajšan naslov: Comput. phys. commun.
• Založnik: North-Holland
• ISSN: 0010-4655
• COBISS.SI-ID: 25260288

Licence

• Licenca: CC BY-NC-ND 4.0, Creative Commons Priznanje avtorstva-Nekomercialno-Brez predelav 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by-nc-nd/4.0/deed.sl
• Opis: Najbolj omejujoča licenca Creative Commons. Uporabniki lahko prenesejo in delijo delo v nekomercialne namene in ga ne smejo uporabiti za nobene druge namene.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: numerične simulacije, neravnovesna dinamika, kvantni večdelčni sistemi, Keldyshev formalizem, Kadanoff-Baymove enačbe