New computational method combines real data with quantum mechanics

Researchers have developed a novel computational method that combines real diffraction data on the structure of materials with first principles quantum mechanical calculations. This may lead to breakthroughs in how we design and use materials in the future.

Basic principles

A key tenet of physics is that the structure of any given material determines its properties.

This principle forms the basis for most of contemporary research into all kinds of materials, whether we are thinking about concrete setting on pavements, the durability and performance of prosthetic implants, or the efficiency of drugs and their action mechanisms.

A significant impediment to understanding material properties comes from the fact that the structures themselves are intrinsically-dependent on the physical properties of their constituent atoms, and the motions of electrons about them.

The best currently available measurements for the structure of a material involve the simultaneous measurement of millions of billions of billions of atoms (~10²³), while highly accurate quantum mechanical calculations of atomic and electronic properties can deal at most with hundreds of atoms (10²-10³), owing to the extreme computational cost required for this level of accuracy. 

Computational approach

Researchers from the Centre for Science at Extreme Conditions (CSEC) and the Institute for Condensed Matter and Complex Physics (ICMCS) have taken a big step forward by merging real diffraction data with quantum calculations.

The new computational approach offers a holistic, multiscale view of disordered materials such as glasses and fluids, from large-scale, bulk structural correlations, down to the properties of the constituent atoms and their electronic state.

Implemented in a unified software framework, the new method enables direct, on-the-fly feedback between interpretation of experimental measurements and highly accurate quantum mechanical principles.

The broad range of applicability is showcased through case studies ranging from simple fluids (krypton), through atomic (silica) and molecular glasses (amorphous ice), to complex mixtures such as water-methanol.

The framework provides scientists with a novel way to study disordered systems, enabling them to discover previously unexplored structure-property relations and emergent phenomena in complex materials.

Next steps

The new method aims to break down the longstanding divide between experiments and theory, combining the strengths of both to get the best possible understanding of the material of interest. It is hoped that this leads to a less strenuous route from material discovery and characterisation to useful applications across industry and society.