AccuCT · Accurate characterization of charge-transfer excited states
„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“
- Период
- 2016-01-04 → 2019-01-03
- Финансиране от ЕС
- 239 191 €
- Участници
- 2
- Схема
- MSCA-IF-GF
Линиите свързват координатора с партньорите.
Накратко на български
Електронните процеси на пренос на заряд в молекули, използвани за слънчева енергия, се анализират чрез нови изчислителни методи. Точното им описание помага при създаването на по-ефективни материали за чиста енергия и опазване на околната среда.
Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.
Резултати накратко
Accurate characterization of charge-transfer excited states
Electronic charge transfer (CT) processes play an important role in photoactive molecules that have found great potential in solar energy conversion and environmental remediation. A correct computational description of the electronic structure of CT excitations is essential for the bottom-up rational design of new photoactive molecules and materials. These materials are of paramount importance for the 'development of a secure, clean and more efficient energy', one of the main focuses of the Horizon 2020 program. The ideal computational method to study this kind of excitations should provide a quantitative description of state properties at low computational lost, making time-dependent density functional theory (TDDFT) the method of choice. However, current TDDFT approximations fail to describe processes such as double excitations, Rydberg states, and particularly CT excitations. The goal of this project was to develop a new family electronic structure methods for the quantitative description of CT excited states. Upon completion of the project we have confirmed that excited-state methods based on self-interaction-error free methods are very good candidates for the quantitative description of CT excited states. Accordingly, we have developed and implemented three new electronic structure methods, namely, Time-dependent Orbital-optimized second-order perturbation theory (TD-OOMP2), Spin-flip Orbital-Optimized Orbital-optimized second-order perturbation theory (SF-OOMP2), and Time-dependent Orbital-Optimized Double Hybrids (TD-OODH). The latter includes a mixture of local, and non-local exchange-correlation components. The proper ratio of these components can be achieved by means of electron correlation measures. In this sense, we have proposed a new family of correlation indicators that are being used to improve hybrids methods.
Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз
Цел на проекта
Charge transfer (CT) processes play an important role in photosensitizers and photocatalytic reactions that have found great potential in solar energy conversion and enviromental remediation. Density Functional Theory (DFT) is the archetype method to perform all kind of computational simulations due to its favorable combination of efficiency and accuracy. CT processes are among the most difficult challenges for DFT and currently a reliable, efficient and size-extensive method is missing. The goal of this project is developing a new family of long-range corrected density functionals for the quantitative description of CT excited states that also achieves better global performance of other properties. The current approach employs a physically sound strategy based on using density-related properties to construct attenuating functions, avoiding the undesirable biases produced by parameter fitting. By correcting CT description, the new functionals hold the promise to extend its applicability to a wider range of properties and pave the way towards the development of all-purpose functionals.
Оригинален текст от CORDIS (на английски).
Участници
- UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA · LeioaКоординаторИспания
- THE REGENTS OF THE UNIVERSITY OF CALIFORNIA · OaklandСъединени щати
Връзки
Данни: CORDIS, © Европейски съюз