How to create designer materials

Finding ways to improve a material, let alone creating a brand new one, is experimentally challenging and requires time, money and resources. This effort is only worthwhile if the final material has desirable properties.

The need for quantum mechanics

Therefore we need to be able to predict the properties of materials before they are made, in order to focus the effort where it will be most useful. For many properties, such as electrical conductivity, optical absorption, or chemical bonding, this means predicting the behaviour of the material’s electrons – and this requires quantum mechanics.

The behaviour of an electron is described by an equation called the Schrödinger equation – named after the famous physicist.

Density functional theory

If we try to solve the Schrödinger equation numerically, this requires enormous computational resources to model even a small number of electrons. Density functional theory (DFT) provides a practical way forward here. In DFT, we only need to know the electron density – the probability of finding electrons in a particular place. This means that there is no need to compute data for every individual electron, requiring much less computing power and still leading to very accurate computer simulations of materials.

The success and widespread use of DFT is not only due to the theory itself, but also the development of fast, reliable, user-friendly simulation software. CASTEP software combines advances in theoretical quantum physics with cutting-edge research software engineering. It is enabling scientists in universities and businesses alike to design materials at the atomic scale, ushering in a new golden age for advanced materials research.