TDFTBBC · Taking DFT Beyond the Boundaries of Chemistry: Solvation and Charge Transport in Biology
FP7 — People (Marie Curie Actions)
- Duration
- 2010-06-14 → 2012-06-13
- EU contribution
- €162,335
- Participants
- 1
- Scheme
- MC-IIF
Lines connect the coordinator with its partners.
Results in brief
Taking DFT Beyond the Boundaries of Chemistry: Solvation and Charge Transport in Biology
The aim of this project was to develop new theory and computational algorithm aimed at a computationally fast and accurate prediction of electronic excitation energies and excited state densities of charge transfer (CT) character of large molecules and molecular aggregates. After careful assessment of current algorithms based on time-dependent density-functional theory (TD-DFT), we realized that an accurate and reproducible method for CT excitations should depart from the TD-DFT scheme. We, therefore, opted for a more direct algorithm based on subsystem-DFT which completely by-passes the problems associated with using TD-DFT. The developed code was implemented in the Amsterdam Density Functional computer software and has proven: (1) high scalability wth the system size, (2) fast computation of the needed quantities, and (3) high accuracy. These qualities allow our code to outplay the commonly used TD-DFT-based alternatives both in speed and in accuracy for the calculation of CT-type electronic excitations in molecular systems. Three high-profile journal articles have been published so far on this method and a third one is expected by end of year.
Data: CORDIS, © European Union
Project objective
I propose to study the charge transport properties of DNA using beyond the state-of-the-art computational tools. The charge transfer is a highly competitive phenomenon, involving multiple pathways. Such competition is at the base of the regulatory machinery of many biological processes. For the first time, the proposed software implementation will provide a systematic and analytical tool to calculate and predict biology's complex charge transfer pathways. With this proposal, I am seeking funding to carry out two years of scientific research in the Neugebauer group at the Chemistry Department of Leiden University, The Netherlands. This choice is driven by the outstanding record of Dr. Neugebauer. He has carried out the most extensive research and developments in subsystem Density Functional Theory in the past decade, publishing close to 50 peer-reviewed journal articles on that subject, including the investigation of charge transfer problems as well as vibronic couplings. Presently, his group is the only one in Europe with the available theoretical foundations that allow the implementation of this proposal. Given the broad applicability and high potential for accuracy of the proposed computational tools, they will be coded in the Amsterdam Density Functional (ADF) software. This new implementation is challenging and will involve the solution of a number of theoretical problems. In the proposal these problems are extensively analyzed and their solutions are outlined.
Original text from CORDIS.
Participants
- UNIVERSITEIT LEIDEN · LeidenCoordinatorNetherlands
Links
Data: CORDIS, © European Union