Project description
Pioneering simulation of dynamic properties of real materials
A longstanding objective across research and applied science is the ability to design materials whose properties can be tailored to meet specific functional requirements. To do so, highly accurate ab initio simulations of both excited-state and ground-state properties of atoms, molecules and solids are needed. To date, balancing accuracy with computational load in excited-state dynamic simulations is challenging. The ERC-funded CC4DYN project aims to use a pioneering quantum chemical approach enabling the study of dynamic properties of real materials with unparalleled accuracy. The developed methods will contribute to resolving long-standing discrepancies between theoretical predictions and experimental results regarding vibrational and optical properties of defects, molecular crystals and layered materials.
Objective
Computational materials science, using ab initio simulations and high-performance computing, is expected to play a key role in realizing the vision of ‘materials by design’. However, the goal to discover game-changing materials with scientific and industrial relevance requires highly accurate ab initio methods for excited state as well as ground state properties of atoms, molecules and solids. So far, due to the computational complexities involved, methods with systematically improvable accuracy for condensed matter systems, such as coupled-cluster theories, are mostly limited to the study of ground state properties in the clamped-nuclei approximation. This ambitious proposal aims at inducing a computational paradigm shift in the study of vibrational and optical properties of real materials by implementing a multitude of novel methods. On the one hand, we propose to reduce the computational cost of time-dependent equation-of-motion coupled-cluster theory by several orders of magnitude compared to existing approaches. On the other hand, coupled-cluster atomic forces will be implemented for machine-learning force fields in the Gaussian approximation potentials framework. Together, the proposed methods have the potential to achieve an unprecedented level of accuracy and system size for the prediction of a wide range of material properties including optical spectra and phonon frequencies. We seek to employ the newly developed approaches to resolve a number of long-standing discrepancies between theoretical predictions and experimental findings for dynamic properties of defects, molecular crystals and layered materials. These carefully selected systems highlight key problems of currently available ab initio methods and novel approaches that go beyond the state of the art will have an enormous impact in all areas of physics, chemistry and computational materials science.
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.
- natural sciences chemical sciences physical chemistry quantum chemistry
- engineering and technology materials engineering
- natural sciences computer and information sciences computational science
- natural sciences physical sciences molecular and chemical physics
- natural sciences computer and information sciences software software applications simulation software
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.1.1 - 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-2022-COG
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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.
1040 Wien
Austria
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.