Applying Density-Functional Theory to Large Molecules: Theoretical and Computational Development

在理论和计算化学的资助下， 化学系的计划，杨教授将制定 理论和计算方法计算 基于密度的大分子电子结构 功能理论 他将把最近的进展沿着 以下两个方向：（1）直接计算 不使用分子轨道的电子密度将是 采用新开发的“分而治之”算法。 该方法将分子分为子系统并确定 总的电子密度和能量是所有 子系统贡献。此外，它还非常适合于 并行计算将努力实施 大规模并行计算机理论，每个处理器 处理一个子系统。(2)的更高效方式 实现Kohn-Sham密度泛函的解 方程将通过使用局部投影来开发 法 %%% 该项目将开发的新算法将 增强密度泛函理论的预测能力， 将使复杂的化学理论研究成为可能， 生物现象，否则不可能， 常规方法。

With this grant in the Theoretical and Computational Chemistry Program of the Chemistry Division, Professor Yang will develop theoretical and computational methods for computing the electronic structure of large molecules based on density functional theory. He will extend recent progress along the following two directions: (1) The direct calculation of electron density without using molecular orbitals will be undertaken by a newly developed "divide and conquer" algorithm. This method divides the molecule into subsystems and determines the total electron density and energy as the sum of all subsystem contributions. It is, in addition, well-suited for parallel computation. Effort will be made to implement the theory on massively parallel computers, with each processor handling one subsystem. (2) A more efficient way of implementing the solution of the Kohn-Sham density functional equations will be developed by making use of a local projection method. %%% The new algorithms which will be developed in this project will enhance the predictive power of density functional theory and will make possible theoretical studies of complex chemical and biological phenomena that are otherwise impossible by conventional methods.