Ground State and Excitations of Magnetic and Non-Magnetic Solids

9417755艾伦局域密度近似能带理论预测物质性质的能力将被探讨。 算法将被测试，使全球搜索基态晶体结构。 将计算金属的磁激发和电阻率。 碳-60中的振动能量弛豫将被建模。 从基本概念出发，用理论来预测晶体物质的性质。 具体而言，将开发用于预测材料的晶体结构、磁性和导电性的方法，并将其应用于当前感兴趣的各种真实的材料。 这些方法如果成功，将具有广泛的适用性。

9417755 Allen The ability of local density approximation band theory to predict properties of matter will be explored. Algorithms will be tested to make global searches for ground-state crystal structures. Magnetic excitations and electrical resistivity of metals will be calculated. Vibrational energy relaxation in carbon-sixty will be modeled. %%% Theory will be used to predict properties of crystalline matter starting from fundamental concepts. Specifically, methods for predicting the crystal structure, magnetism and electrical conductivity of materials will be developed and applied to various real materials of current interest. These methods, if successful will have wide applicability.