Multi-Scale Framework for Quantum Mechanical Simulations of Organic Electronics

该项目将开发软件，帮助改进基于有机材料的电子设备，即含有碳而不是硅的材料。有机基材料有许多有用的特性：它们制造成本低，重量轻，而且非常灵活，这意味着它们可以用来制造可弯曲的设备。由于这些特性，它们非常适合用于电子设备，如有机发光二极管（oled）和太阳能电池。该项目将特别关注用于智能手机和电视的oled，但也有许多传统材料无法使用的潜在新应用。因此，有机电子产品将来可能会应用于一系列新技术中，从人造皮肤到可弯曲智能手机再到可穿戴电子产品。然而，为了实现这些新的应用，需要在效率和设备寿命等方面进行许多改进，即它们在不发生故障的情况下持续多久。通过计算机建模，我们将能够更好地了解用于电子产品的分子，以及它们如何在不同的设备中工作。如果我们能更好地理解不同分子的选择等因素是如何影响这些设备的性能的，我们将能够改进它们的工作方式，并开发出诸如上述的新技术。然而，这些设备的模拟非常具有挑战性，部分原因是这些系统包含数千个原子。即使我们使用超级计算机，它可能包含成千上万个计算机核心一起运行，这样的计算也需要很长时间才能运行，这是完全不切实际的。因此，在这个项目中，我们将开发新的方法，可以在合理的时间内对非常大的系统进行建模。在该软件中实施的方法不需要任何实验输入，这意味着该软件最终也可以用于预测，从而有可能发现新材料。然而，为了使软件真正具有预测性，它需要能够给出非常准确的结果。所有使用的方法都包含一些近似值，因为对这些材料的精确计算是不可能的，因此我们也将通过开发具有高精度的技术来减少这些近似值的影响。最终的软件将免费提供给世界各地的研究人员，将有效地在超级计算机上运行，并且对于需要模拟包含数千个原子的有机电子学领域以外的应用也很有用。

This project will create software which will help to improve electronic devices which are based on organic materials, that is materials which contain carbon rather than silicon. Organic-based materials have a number of useful properties: they are inexpensive to make, are light in weight, and are very flexible, which means they can be used to make bendy devices. Because of these properties, they are very appealing for use in electronic devices such as organic light emitting diodes (OLEDs) and solar cells. This project will particularly focus on OLEDs, which are used in smartphones and TVs, but there are also many potential new applications where traditional materials could not be used. As a result, organic electronics may in future be used in a range of new technologies, from artificial skin to bendy smartphones to wearable electronics. However, in order to achieve these new applications, a number of improvements need to made in areas such as efficiency and the lifetime of devices, that is how long they last without breaking down.Using computer modelling, we will be able to better understand the molecules which are used for electronics and how they work within different devices. If we can better understand how the factors like the choice of different molecules affect the performance of these devices, we will be able to improve how they work and develop new technologies such as those described above. However, these devices are very challenging to simulate, in part because the systems contain many thousands of atoms. Even if we use supercomputers, which might contain many thousands of computer cores running together, such calculations would take so long to run that it would be completely impractical.In this project, we will therefore develop new methods which can model very large systems in a reasonable time. The methods which will be implemented in this software do not require any input from experiments, which means the software could also eventually be used to make predictions, and therefore to potentially discover new materials. In order for the software to be truly predictive, however, it needs to be able to give very accurate results. All of the methods used contain some approximations since exact calculations on such materials are impossible, therefore we will also work to reduce the impact of these approximations by developing techniques which have a high accuracy. The final software will be freely available to researchers across the world, will efficiently run on supercomputers, and will also be useful for applications outside of the field of organic electronics which require simulations containing thousands of atoms.