Objective
This project is motivated by a doubly frustrating gap. On one side, Hohenberg and Kohn have proven that the electron density is all that is needed to describe the ground state of a molecular system; and yet we recur to the use of orbitals, and hence Kohn-Sham DFT (KS-DFT), because an exact expression (or merely sufficiently accurate approximation) for the kinetic energy of an electron density remains elusive. The cost of KS-DFT remains prohibitive for very large systems, or for very high throughput screening scenarios. On the other side, machine-learned interatomic potentials are fast, but until now remain unreliable for more complex chemistries. LearningOFDFT aims to close this gap by learning the kinetic energy functional.
I will use geometric machine learning to develop an orbital-free spin density energy functional that obeys select exact constraints and that affords fully variational density optimization across charge, spin, and geometry. Steps include leveraging and expanding the OMol25 corpus, adding non-covalent interactions and exotic species to ensure coverage of charged, open-shell, and distorted systems; developing surrogate functionals that relax exactness away from the ground state to accelerate convergence and minimize error only where it matters most; training inference dynamics, by learning vector fields that guide densities toward the ground state and sampling these stochastically to obtain fast uncertainty estimates; hardening and releasing open-source code for immediate community use and further development.
If successful, the learned functional will prove an inspiration and a challenge for theoretical chemistry; and it will be a game changer for applied research, from biomolecular reactions to green materials, where existing methods are too inaccurate, or too slow.
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 mathematics pure mathematics geometry
- natural sciences computer and information sciences artificial intelligence machine learning
You need to log in or register to use this function
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.
-
HORIZON.1.1 - European Research Council (ERC)
MAIN PROGRAMME
See all projects funded under this programme
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
See all projects funded under this funding scheme
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-2025-ADG
See all projects funded under this callHost institution
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.