A Program on Electronic Structure (Materials Research)

该提案要求支持一项“电子 最近在康奈尔大学开始了“结构”。 的目的 方案是对算法进行重大改进， 电子结构计算，减少他们的计算 对大型系统和建筑物的需求增加 理解化学键沿着的算法 预付款。 三种标准方法-局域密度泛函 方法、绿色函数蒙特卡罗方法和量子 化学方法-将一起研究，目的是 结合各自的最佳特性。 一些具体的早期 该方案的项目如下。 广泛细致的测试 的局部密度泛函方法计划使用新的， 非常快的算法。 分子的主要序列 研究没有赝势和没有ad-hoc基集 局限性。 一个正式而准确的框架， 非常重的原子的赝势是基于 重正化群思想 变分波函数用于 绿色函数蒙特卡罗方法正变得越来越重要 希望能提高它的准确性。 广泛使用 已经在康奈尔大学的矢量和并行超级计算机将有助于 实现完全收敛的计算。

This proposal requests support for a "Program on electronic structure" recently started at Cornell. The purpose of the Program is to make major improvements in algorithms used in electronic structure computations, reducing their computational requirements for large systems and building increased understanding of the chemical bond along with the algorithmic advances. The three standard techniques-Local Density functional methods, Green's Function Monte Carlo methods and quantum chemistry approaches - will be studied together with the aim of combining the best features of each. Some specific early projects of the program are as follows. Extensive careful tests of the local density functional method are planned using new, very fast algorithms. Major sequences of molecules will be studied with no pseudopotentials and no ad-hoc basis set limitations. A formal and accurate framework defining pseudopotentials for very heavy atoms is being pursued based on renormalization group ideas. Variational wave functions used in the Green's Function Monte Carlo method are being made more general in hopes of increasing its accuracy. Extensive use of vector and parallel supercomputers already at Cornell will help achieve fully converged computations.