Efficient methods for electronic structure calculations

阿肯色大学的Peter Pulay获得了化学系理论与计算化学项目的一项奖励，用于研究开发大型系统电子结构计算的有效方法。Pulay正在使用高斯和平面波基函数的组合来计算分子生物学中感兴趣的大分子。他还开发了一种傅里叶变换库仑（FTC）方法，有望将他的密度泛函理论（DFT）程序的效率提高约两个数量级，这将消除现有代码中的一个主要瓶颈。第二个项目涉及到新的耦合集群（CC）代码的开发，该代码预计比当前可用的方法快十倍左右。这项研究产生的代码将分发给其他研究人员，预计将对材料科学、分子生物学和纳米技术等领域的模拟产生重大影响。

Peter Pulay of the University of Arkansas is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry to carry out research on developing efficient methods for electronic structure calculations of large systems. Pulay is using a combination of gaussian and plane-wave basis functions to allow calculations on large molecules such as those of interest in molecular biology. He is also developing a Fourier Transform Coulomb (FTC) method that is expected to increase the efficiency of his density functional theory (DFT) program by about two orders of magnitude, which would remove a major bottleneck in the existing code. A second project involves the development of a new Coupled Cluster (CC) code that is expected to be about ten times faster than currently available methods. The codes resulting from this research will be distributed to other researchers and are expected to have a major impact on simulations of interest in fields such as materials science, molecular biology and nanotechnology.