Explore the words cloud of the ReReDMFT project. It provides you a very rough idea of what is the project "ReReDMFT" about.
The following table provides information about the project.
|Coordinator Country||Netherlands [NL]|
|Total cost||175˙572 €|
|EC max contribution||175˙572 € (100%)|
1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
|Duration (year-month-day)||from 2021-02-01 to 2023-01-31|
Take a look of project's partnership.
Computational chemistry (CC) methods supply approximate solutions to the Schrödinger equation (SE) and make it possible to compute a wide range of chemical properties. A problem is, however, that the work horse method in CC, Kohn-Sham Density Functional Theory, cannot always describe the process of chemical bonds breaking or formation accurately (the errors produced in H2 dissociation are a simple example). Wave function-based methods are more reliable but their computational cost is prohibitive for large systems. Recent advances in reduced density matrix functional theory (RDMFT) have demonstrated the potential of this methodology to treat such non-dynamic electron correlation effects (near degeneracies occurring in bond dissociation) at reasonable computational cost. In this project I aim to explore RDMFT in an area in which a proper treatment of non-dynamic electron correlation effects is essential: the chemistry of heavy elements. For compounds of such elements, near-degeneracies of electronic energies is the rule rather than the exception, and RDFMT emerges as an excellent alternative in relativistic CC to wave function based and DFT methods . An important complication is the importance of relativistic effects requiring the use of the Dirac equation (DE) instead of the SE. In this project, I will work on transferring RDMFT to this domain by taking the following steps: a) set up the required theoretical background, b) analyze the performance of the currently available RDMFT approximations (for two-component Hamiltonians), c) develop a RDMFT approximation for the DE (four-component Hamiltonian), and d) make this methodology available to the scientific community by implementing it in the DIRAC code. I expect that RDMFT will predict energies accurately for the DE, and it can become a powerful method to predict properties of novel materials formed by heavy elements.
Are you the coordinator (or a participant) of this project? Plaese send me more information about the "REREDMFT" project.
For instance: the website url (it has not provided by EU-opendata yet), the logo, a more detailed description of the project (in plain text as a rtf file or a word file), some pictures (as picture files, not embedded into any word file), twitter account, linkedin page, etc.
Send me an email (firstname.lastname@example.org) and I put them in your project's page as son as possible.
Thanks. And then put a link of this page into your project's website.
The information about "REREDMFT" are provided by the European Opendata Portal: CORDIS opendata.
Narrative, Writing, and the Teotihuacan Language: Exploring Language History Through Phylogenetics, Epigraphy and IconographyRead More
Disfluencies and Eye MOvements during Speech: what can they reveal about language production?Read More
New treatments and novel diagnostic tests for neonatal seizures based on purinergic signaling.Read More