Project description
Reliable, practical computational method for simulating ultrafast processes
Time-dependent phenomena, such as those involved in solar cells, quantum computers and radiation damage, are crucial for many technologies. However, current simulation methods, notably time-dependent density functional theory cannot accurately model electronic dynamics. With the support of the Marie Skłodowska-Curie Actions programme, the QT-DFT project should help overcome these limitations by combining innovative density functional approximations and a semi-classical algorithm for electron time propagation. Relying on exact factorisation, the proposed approach decouples the wavefunction into two coupled equations, providing a clearer view of the decomposition of the chemical environments. The ultimate goal of QT-DFT is to enable precise simulations of ultrafast processes, complementing cutting-edge experimental techniques like attosecond spectroscopy.
Objective
The quantum mechanical simulation of time-dependent (TD) phenomena is relevant for many technological and medical applications, as in solar cells design, control of radiation damage in biomolecules, photocatalysis, nanoscale conductance devices, and quantum computers.
With this proposal, the candidate intends to overcome the most critical limitations of current methods for the calculation of electronic dynamics - most notably of TD Density Functional Theory (DFT) - by pioneering a combination of (1) innovative density functional approximations and (2) an algorithm for time-propagation that treats one electron semi-classically.
The common thread linking these parts is the so-called exact factorization, an overarching strategy that has been used by both the candidate and the supervisor in the contexts of DFT and molecular dynamics (MD), respectively. According to this strategy, the wavefunction is rewritten as a product of a “marginal” and a “conditional” amplitude and the corresponding Schrödinger equation is conveniently expanded into two coupled equations, providing a clear decomposition of the chemical environment.
Joining together the candidate's expertise in fundamental DFT and the supervisor’s expertise in trajectory-based approaches, the algorithm that will be developed takes inspiration from the method elaborated by the host for ab initio MD simulations and adapts and supplements it in a way suitable to treat the motion of electrons. The project includes validation of the algorithm on simple electronic structures (simple atoms/molecules), whose static and dynamical densities and potentials are computationally accessible and can serve as benchmark.
The end goal of the project is to develop a reliable and computationally practical method for the simulation of ultrafast processes that can support and complement the emergent experimental techniques (attosecond spectroscopy), particularly for those cases for which present TDDFT or alternative approaches fail.
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 chemical sciences catalysis photocatalysis
- natural sciences biological sciences biochemistry biomolecules
- engineering and technology electrical engineering, electronic engineering, information engineering electronic engineering computer hardware quantum computers
- natural sciences physical sciences optics spectroscopy
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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-2022-PF-01
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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.
75794 Paris
France
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.