Prediction and characterization of the structures and properties of new technologically important materials using advanced condensed-matter theoretical methods

本研究计划的目标是通过计算探索晶体固体的新结构和超导状态，并为同步加速器材料科学研究开发新的理论方法。超导体是一种材料，当冷却到一定程度时，可以无电阻地导电。这些材料可以对现代工业产生深远的影响。我们将使用最先进的计算技术来寻找在高压下既稳定又超导的固体材料的新结构，并探索在正常条件下恢复这些新相的方法。为此，我们将开发一种新的结构预测理论方法，仅从化学成分就能准确地确定在压力下形成的材料的新的和实际可实现的几何形状。我们还将实施新的理论方法来精确模拟x射线吸收光谱（XAS），这是加拿大国家同步加速器设施中最重要的技术之一，加拿大光源(CLS) - CLS中大约60%的光束线使用XAS。该技术探测材料的局部原子结构，即能够识别原子及其位置，这在许多科学领域都是必不可少的，包括生物学，化学，地球物理学，冶金学和材料科学。

The goal of this research program is to computationally explore for novel structures and superconducting states of crystalline solids, and to develop new theoretical methods for synchrotron-based material science studies. Superconductors are a type of material, that when cooled sufficiently, can conduct electricity without resistance. These materials can have a profound impact on modern industry. We will use state-of-the-art computational techniques to search for new structures of solid materials, that are both stable and superconducting under high pressure, and explore for ways to recover these new phases under normal conditions. To this end, we will develop a new theoretical method for structural prediction, to accurately determine new and practically achievable geometries of materials formed under pressure, from only its chemical composition. We will also implement new theoretical methods for an accurate simulation of X-ray absorption spectroscopy (XAS), one of the most important techniques used at Canada's national synchrotron facility, the Canadian Light Source (CLS) - approximately 60% of the beamlines at the CLS employ XAS. This technique probes the local atomic structure of materials, i.e., enables the identification of atoms and their locations, which is essential in many scientific fields including biology, chemistry, geophysics, metallurgy, and materials science.