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）资助的。 在这个CAREER项目中，由化学部理论计算化学计划支持，弗吉尼亚理工学院和州立大学的Edward Valeev教授与他的学生和博士后工作者一起，将利用明确依赖于电子间距离的函数，对基于波函数的电子结构方法的严格开发进行研究。 这种“R12”技术将扩展到处理广泛的化学系统和现象，结合基态和激发态单参考耦合簇方法和一般的多参考波函数，并使R12方法适应相对论制度。该教育计划的重点是将计算机模拟引入高级本科化学课程，以及开发面向网络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，可能使可靠的计算研究的大系统和非常高的精度研究的小系统，这两者都是不可能的传统方法。 这些结果应该在化学和其他许多领域得到应用。 免费向社区传播新开发的软件将增加这项工作的影响，因为电子结构代码已经被相当多的执业化学家使用。 教育部分可以预期在学生的职业生涯早期增加对计算科学的兴趣，帮助解决合格的计算科学家短缺的问题。

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.