Linear Scaling Electronic Structure Methods for Molecules and Materials

分子和材料的线性缩放电子结构方法

• 批准号: 0517359
• 负责人: Emily Carter
• 金额: $ 42万
• 依托单位: Princeton University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-09-01 至 2009-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0517359&HistoricalAwards=false
• 关键词: Linear; Scaling; Electronic; Structure; Methods

Emily A. Carter of Princeton University is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry for research to develop methods that scale linearly both for molecules and materials. For molecular systems the PI is using the local multi-reference single and double excitation configuration interaction (MRSDCI) method and its size-extensive analog, MR averaged coupled pair functional (ACPF) theory. Materials are being studied via orbital-free density functional theory (OF-DFT). The PI will enforce linear scaling by reformulating this method into an "integral direct" O(N) approach that exploits pre-screening of two-electron integrals and computes those integrals via an auxiliary basis of plane waves. She is continuing to develop local pseudopotentials (LPSs) and to combine the LPS and spin-dependent pseudopotential (SDP) methods so that it may be possible to treat transition metals in OF-DFT. This work is having a broader impact by enhancing the accuracy, efficiency, and generality of available methods, which will be useful for the broader science and engineering community.

艾米丽A.普林斯顿大学的卡特获得了化学系理论和计算化学项目的一个奖项的支持，该奖项旨在研究开发分子和材料线性缩放的方法。对于分子系统，PI使用局部多参考单和双激发配置相互作用（MRSDCI）方法及其尺寸扩展模拟MR平均耦合对泛函（ACPF）理论。材料正在通过无轨道密度泛函理论（OF-DFT）进行研究。PI将通过将该方法重新制定为“积分直接”O（N）方法来执行线性缩放，该方法利用两电子积分的预筛选并通过平面波的辅助基础计算这些积分。她正在继续开发局部赝势（LPS）并将LPS和自旋相关赝势（SDP）方法结合起来，以便可以在OF-DFT中处理过渡金属。这项工作通过提高现有方法的准确性、效率和通用性而产生了更广泛的影响，这将对更广泛的科学和工程界有用。