Objective
The future of modern sustainable technologies lies in the exploitation of solar energy and in harnessing the sun’s practically infinite energy. For fundamental as well as target-oriented research in this direction, computer simulations of the ongoing photochemical processes and electronic spectroscopy of the underlying molecular materials are indispensable. While for smaller molecules, computational photochemistry can nowadays provide highly accurate results and reliable predictions, the limit in applicable molecular system size is quickly reached, and the obtained results often come with an unpredictable error requiring a posteriori validation. Indeed, we are lacking efficient and sufficiently accurate and reliable excited-state ab initio methods reaching out for organic molecular systems with more than 500 second-row atoms.
In HIPERCOPS, we aim at closing this gap by deriving highly efficient and genuinely parallel ab initio methods for the calculation of excited electronic, electron-detached and electron-attached states for execution on modern high-performance computer architectures, whose full potential is impossible to leverage by existing standard quantum chemical program packages. To address this problem, we choose the algebraic-diagrammatic construction (ADC) family of methods, since these schemes offer clear advantages, for instance, numerical stability, easy to use, predictable accuracy. We will exploit novel genuinely parallel concepts and solution strategies for ADC schemes to enable them for HPC architectures. Our developed methods and resulting easy-to-use software will thus push the boundaries of accurate and predictable computational photochemistry to unprecedented molecular system sizes enabling and promoting research in, for example, the areas of functional optoelectronic devices and photovoltaics, molecular solar thermal energy conversion, solar-driven nanomachines, towards efficient molecular harnessing of sun light.
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.
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.
- natural sciences computer and information sciences software
- natural sciences chemical sciences physical chemistry photochemistry
- engineering and technology environmental engineering energy and fuels renewable energy solar energy photovoltaic
- natural sciences physical sciences optics spectroscopy
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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.1.1 - European Research Council (ERC)
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-ERC - HORIZON ERC Grants
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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) ERC-2023-ADG
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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.
69117 Heidelberg
Germany
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.