AQTIVATE Conference

Session

ESR

28 Sept 2026, 15:00

Sun Hall Hotel

59. Rethinking Algebraic Multigrid Methods: A Relaxation-Based Perspective

Rayan Moussa (University of Wuppertal)

28/09/2026, 15:00

ESR talk

Algebraic multigrid methods are some of the most efficient methods used in the solution of large scale problems which often appear in engineering and physics theory and application. These methods rely entirely on the complementarity between a sequence of error relaxation processes each happening on a given scale within the hierarchy of scales present in the problem to be solved. The precise...

84. Mass Splittings in Baryon Flavor-SU(2) Multiplets

Christian Schneider (University of Cyprus)

28/09/2026, 15:30

ESR talk

Isospin breaking, arising from electromagnetic interactions and the difference between the up- and down-quark masses, leads to small but phenomenologically important mass differences between hadrons. As lattice QCD calculations reach percent-level precision, these effects need to be included systematically.

In this work, we study isospin-breaking mass splittings within spin-1/2 and spin-3/2...

83. The nucleons generalized form factors and Mellin moments up to fourth order

Christian Kummer

28/09/2026, 16:00

ESR talk

Nucleon Mellin moments of parton distribution functions and generalized parton distributions are computed up to the fourth order in lattice QCD. The computation is performed using one ensemble of twisted mass fermions at the physical pion mass point. We employ boosted frames to access the higher-order Mellin moments of generalized parton distributions. We also extract the generalized...

64. QM/MM-derived force fields for metalloprotein simulations in drug discovery

Mr Sachin Shivakumar (Forschungszentrum Jülich GmbH)

28/09/2026, 17:30

ESR talk

Molecular dynamics simulations of protein–ligand systems are central to computer-aided drug discovery, but their reliability rests on the underlying force field. Metalloproteins are a particularly hard case: classical force fields describe metal coordination poorly, and reliable parameters are often unavailable. Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics treats such sites...

71. Generalized Parton Distribution Functions of the Nucleon from Twisted Mass Fermions with Physical Pion Mass

Gabriele Pierini (The Cyprus Institute, TU Berlin)

28/09/2026, 18:00

ESR talk

Studying hadrons can be challenging due to the non-perturbative nature of QCD. Parton Distribution Functions (PDFs), and their generalization Generalized Parton Distributions (GPDs), are objects that carry information about how quarks and gluons are distributed in hadrons such as protons and neutrons. The computation of GPDs from both theory and experiments is challenging, therefore extracting...

48. Probing techniques for disconnected quark loop estimation in Lattice QCD

Mario Papace (Bergische Universität Wuppertal)

29/09/2026, 12:00

ESR talk

Disconnected quark-loop diagrams contribute to many key hadronic observables, from flavor-singlet spectroscopy to nucleon structure and the muon anomalous magnetic moment, but require traces of the inverse Dirac operator, which can only be estimated stochastically. Probing methods reduce the variance of such estimates by exploiting the exponential decay of the quark propagator: noise vectors...

81. Benchmarking tensor network simulations of Shor's algorithm with coherent error propagation

Ms Asmita Datta (University of Padova)

29/09/2026, 12:30

ESR talk

Shor’s factorization algorithm which factors integers in time polynomial to their bit-length, is a major milestone in the race to demonstratable quantum advantage because of its exponential speedup over currently available classical algorithms. It also provides an ideal testbed for benchmarking classical simulations of quantum algorithms and is particularly interesting as a stress test for...

60. Bayesian Statistical Learning for VQE optimization

Samuele Pedrielli (Technische Universität Berlin, Università degli Studi di Padova)

29/09/2026, 15:30

ESR talk

Variational quantum algorithms operate in a challenging statistical regime: objective functions and gradients must be inferred from a finite number of noisy quantum measurements. In this talk I present uncertainty-aware and bias-aware statistical learning methods for optimizing parametrized quantum circuits, with a focus on the Variational Quantum Eigensolver.

This framework strengthens the...

56. Multi-scale Data Assimilation in Turbulence

Francesco Fossella (Telecom-Paris & University of Rome "Tor Vergata")

29/09/2026, 16:00

ESR talk

"In chaotic systems, limited knowledge of initial conditions causes simulated dynamics to rapidly diverge from reality, severely undermining predictability and state estimation. However, integrating real-world observations, even if spatiotemporally sparse and noisy, effectively mitigates this divergence. The functional and optimal use of such imperfect data constitutes the core of Data...

61. Wetting problems using advance mesoscale modeling

Elisa Bellantoni (The Cyprus Institute, Tor Vergata University of Rome, Τélécom Paris)

01/10/2026, 12:30

ESR talk

The study of wetting is a captivating problem laying at the intersection between physics, chemistry and engineering. The multi-scale nature of this phenomenon makes it challenging to model, calling for advanced numerical techniques. We present an immersed boundary-lattice Boltzmann (IB-LB) method [[1]] to tackle this task, improving on existing work [[2]] in scope and applicability, in order...

65. Solving QUBO problems with tensor networks

Rocco Barač (University of Padova & University of Cyprus)

01/10/2026, 15:00

ESR talk

Quadratic unconstrained binary optimization (QUBO) problems arise naturally in spin glass models like the Sherrington-Kirkpatrick Hamiltonian, where strongly frustrated interactions create rugged energy landscapes. In this talk, I explore how the density matrix renormalization group (DMRG), the famous tensor network method used as a ground-state search algorithm, can be adapted as a heuristic...

73. Enabling Biomolecular Simulations with Neural Network Potentials in GROMACS

Lukas Müllender (KTH Royal Institute of Technology)

01/10/2026, 15:30

ESR talk

Hybrid machine learning/molecular mechanical (ML/MM) simulations are increasingly explored as an alternative to computationally expensive quantum mechanical (QM) methods, offering near first-principles accuracy at substantially reduced computational cost. Neural network potentials (NNPs) can reproduce QM-level energies and forces efficiently, yet their integration into established molecular...

63. A posteriori LES closure of buoyancy driven turbulent flows

André Freitas (University of Rome "Tor Vergata" & Institut Polytechnique de Paris)

01/10/2026, 17:30

ESR talk

Buoyancy-driven turbulence arises across a wide range of natural and technological systems, from inertial confinement fusion to stellar explosions. Direct numerical simulation of all dynamically active scales is often prohibitively expensive, motivating large-eddy simulation and the development of accurate subgrid closures. We extend recent work on a solver-in-the-loop framework in which the...

62. HPC-oriented Molecular Dynamics simulations to address challenges in systems of pharmacological relevance

Marta Devodier

02/10/2026, 12:00

ESR talk

High-performance computing has turned atomistic Molecular Dynamics (MD) into a practical tool for resolving biomolecular processes with atomic resolution. For protein-ligand systems, these simulations expose the interactions governing binding and unbinding, a key issue in drug design. Drug efficacy, however, depends not only on binding affinity but also on residence time (RT), the kinetic...

66. Towards Understanding Performance of Task-Based Models on Modern HPC Systems

Shiting Long

02/10/2026, 12:30

ESR talk

As the slowdown of Dennard scaling has shifted performance gains toward exploiting parallelism on increasingly heterogeneous many-core architectures, task-based programming models have emerged as a promising approach for managing complex workloads. Despite their growing adoption, however, understanding how runtime behavior translates into application performance remains a significant...