Ground State and Excitations of Magnetic and Non-Magnetic Solids

[9417755] Allen将探讨局部密度近似能带理论预测物质性质的能力。算法将进行测试，以便对基态晶体结构进行全局搜索。将计算金属的磁激励和电阻率。碳- 60的振动能量松弛将被模拟。理论将用于从基本概念出发预测结晶物质的性质。具体地说，预测材料的晶体结构、磁性和导电性的方法将被开发并应用于当前感兴趣的各种实际材料。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.