CAREER: Scalable explicitly correlated methods for molecular structure

职业：可扩展的分子结构显式相关方法

• 批准号: 0847295
• 负责人: Edward Valeev
• 金额: $ 60万
• 依托单位: Virginia Polytechnic Institute and State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-07-01 至 2014-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0847295&HistoricalAwards=false
• 关键词: CAREER; Scalable; explicitly; correlated; methods

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). In this CAREER project, supported by the Theoretical & Computational Chemistry Program of the Chemistry Division, Prof. Edward Valeev of the Virginia Polytechnic Institute and State University together with his students and postdoctoral workers will carry out research on the rigorous development of wave-function-based electronic structure methods utilizing functions explicitly dependent on the interelectronic distances. This "R12" technology will be extended to treat a wide range of chemical systems and phenomena by combining with ground- and excited-state single-reference coupled-cluster methods and general multi-reference wave functions, and adapting the R12 methods to the relativistic regime. The educational plan focuses on introducing computer simulations into advanced undergraduate chemistry classes as well as developing web-oriented workshops on modern scientific software development in computational science. This work addresses an important problem that may make possible reliable computational studies of large systems and very high accuracy studies of small systems, both of which are not possible with traditional methods. The results should find application in many areas of chemistry and beyond. The dissemination of the newly developed software to the community free of charge will increase the impact of this work, since electronic structure codes are already used by a significant number of practicing chemists. The educational component can be expected to increase interest in computational science early in a student's career, helping to address the shortage of qualified computational scientists.

该奖项是根据2009年《美国复苏与再投资法》（公法111-5）资助的。 在这个职业项目中，在化学部理论与计算化学部门的支持下，弗吉尼亚理工学院和州立大学的Edward Valeev教授以及他的学生和博士后工人将对利用基于波浪功能的功能的严格发展进行研究，该研究具有明确依赖相互作用的界限。 该“ R12”技术将扩展，以通过与地面和激发态的单参考耦合群集方法和一般的多参考波函数结合，并将R12方法适应相关性制度，以处理广泛的化学系统和现象。该教育计划着重于将计算机模拟引入高级本科化学课程，并开发有关计算科学现代科学软件开发的面向网络的讲习班。这项工作解决了一个重要的问题，该问题可能使大型系统的可靠计算研究以及对小型系统的非常高精度研究，这两种研究都是不可能的。 结果应在许多化学领域及其他地区找到应用。 新开发的软件免费向社区传播将增加这项工作的影响，因为电子结构代码已经被大量的实践化学家使用。 可以预期，在学生职业生涯的早期，教育组成部分将增加对计算科学的兴趣，有助于解决合格的计算科学家的短缺。