Project description
Overcoming computational bottlenecks in quantum material design
Simulating how electrons interact inside advanced semiconductors and solar cells requires massive computational power. The main mathematical roadblock involves calculating how complex functions operate on large matrices and vectors, a process that is not efficient and scales poorly as simulated materials become larger. Standard simulation methods cannot handle the sheer scale of physical systems. Supported by the Marie Skłodowska-Curie Actions programme, the GEMPAG project will develop a general acceleration framework. The system introduces a unified mathematical approach that combines polynomial and randomised preconditioning with function augmentation and multigrid methods. By targeting heavy calculations in quantum materials theory (many-body perturbation theory), the proposed open-source software will accelerate processing times by up to four times, enabling more accurate studies of semiconductors and solar cell materials.
Objective
This fellowship develops a general acceleration framework for the problem of the action of a function valued on an operator times a vector, whose state-of-the-art solution methods often suffer from poor convergence and scaling, limiting realistic physical system sizes. The methods developed will be used in the acceleration of the main computational bottleneck in the GW approximation, which is a powerful method in many body perturbation theory for materials simulations. In the context of the numerical linear algebra problem, I will design the first unified approach that combines polynomial and randomized preconditioning with augmentation for functions in general, and then extend it toward stationary algebraic multigrid, while demonstrating end-to-end impact by reformulating and speeding up GW self-energy calculations. The results will be released as open-source, production-grade modules first in VOTCA/XTP and then in the widely used Yambo code, with documented APIs, tests and user materials, targeting 2–4x speedups on representative benchmarks and improved scaling with the physical system size. The work directly addresses a priority need in exascale-ready electronic-structure software and supports Europe’s digital and green transitions by enabling larger, more accurate studies of semiconductors and solar-cell materials. The fellowship provides interdisciplinary training at TU/e (Netherlands) with a secondment at CNR Instituto Nanoscienze (Italy), structured two-way knowledge transfer with the beneficiary, increased uptake by the developer and user communities via the secondment, and strong open-science and outreach practices.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
This project's classification has been human-validated.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
This project's classification has been human-validated.
Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2025-PF
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
5612 AE Eindhoven
Netherlands
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.