CAREER: Scalable explicitly correlated methods for molecular structure

该奖项是根据2009年《美国复苏和再投资法案》(公法111-5)提供资金的。在这个职业项目中，在化学系理论和计算化学计划的支持下，弗吉尼亚理工学院和州立大学的Edward Valeev教授将与他的学生和博士后工作人员一起，研究基于波函数的电子结构方法的严格开发，利用明确依赖于电子间距离的函数。这种“R12”技术将结合基态和激发态单参考耦合团簇方法和一般的多参考波函数，并使R12方法适用于相对论区域，从而扩展到处理广泛的化学体系和现象。该教育计划的重点是将计算机模拟引入高级本科生化学课程，以及开发以网络为导向的计算科学现代科学软件开发研讨会。这项工作解决了一个重要的问题，它可能使对大系统的可靠计算研究和对小系统的非常高精度的研究成为可能，而这两个问题都是传统方法不可能实现的。这一结果应该会在许多化学领域和更远的领域得到应用。将新开发的软件免费分发给社区将增加这项工作的影响，因为电子结构代码已经被相当数量的执业化学家使用。教育部分有望在学生职业生涯的早期增加对计算科学的兴趣，帮助解决合格计算科学家的短缺问题。

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.