BeBOP · Quantum Dynamics Beyond the Born-Oppenheimer Picture: Making the most of wave function and trajectory-based approaches
„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“
- Период
- 2017-10-01 → 2019-09-30
- Финансиране от ЕС
- 171 461 €
- Участници
- 1
- Схема
- MSCA-IF-EF-ST
Линиите свързват координатора с партньорите.
Накратко на български
Взаимодействието между електроните и атомните ядра се изучава чрез нови алгоритми, за да се разберат процеси като зрението и работата на фотоволтаиците. Това помага за създаването на по-добри изкуствени системи за улавяне на светлина.
Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.
Резултати накратко
Quantum Dynamics Beyond the Born-Oppenheimer Picture: Making the most of wave function and trajectory-based approaches
The Born-Oppenheimer approximation is among the most basic approximations in the quantum theory of molecules and solids. It is based on the fact that electrons usually move much faster than the nuclei. This allows us to visualize a molecule or solid as a set of nuclei moving on a Born-Oppenheimer potential energy surface generated by electrons in a specific electronic state. This picture breaks down when the electronic and nuclear motions become correlated. The interplay between the nuclear and electronic dynamics beyond the Born-Oppenheimer approximation leads to many fascinating phenomena in physics, chemistry and biology. For example, electron-nuclear correlation is a key player in processes such as Joule heating in atomic devices, vision, photovoltaics, proton transfer and hydrogen-storage. These processes include some of the most difficult phenomena to theoretically model, viz. an accurate calculation of the time-resolved dynamics of electrons and ions while their correlations and quantum features of the nuclear motion are critical. One of the future challenges will be, e.g., to learn how to produce artificial light-harvesting complexes for photovoltaic systems. It has been recently shown that the charge separation mechanism in a prototypical artificial light-harvesting system is driven by “a correlated wavelike motion of electrons and nuclei”. The overall objective of the BeBOP research has been to develop an efficient algorithm that implement the core ideas of the so-called conditional wavefunction approach to treat large systems. BeBOP’s research should lead to a new predictive and practical method that is mathematically rigorous and overcomes the difficulties that current methods have in treating the coupled electron-nuclear dynamics in processes such as photovoltaics or vision.
Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз
Цел на проекта
The experienced researcher, Dr. Guillermo Albareda, and the host supervisor, Prof. Angel Rubio, aim at developing a new predictive and practical approach that overcomes the difficulties that current methods have to treat the correlated electron-nuclear dynamics in complex systems. Up to now, most of the methods to describe the coupled motion of electrons and nuclei have been based on the Born-Huang expansion that fails to meet the appropriate trade-off between accuracy and efficiency for large systems. Based on the “conditional decomposition” (CD) framework recently introduced by the experienced researcher, the proposed research relies on the premise that the radically different mathematical grounds of the CD approach will lead to a paradigm shift in how ab-initio nonadiabatic molecular dynamics is numerically approached. The program starts with the fundamental method development based on the CD framework, goes through a systematic performance test to reach the desired accuracy/efficiency trade-off, and will be implemented in a computational platform to be applied to study large systems such as artificial light-harvesting complexes.
Оригинален текст от CORDIS (на английски).
Участници
- MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV · MUNCHENКоординаторГермания
Връзки
Данни: CORDIS, © Европейски съюз