Development of a General, Fully Relativistic B-Spline R-Matrix with Pseudo-States Program for Electron and Photon Interactions with Atoms, Ions, and Molecules

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。一个通用的和有效的程序，电子和光子与原子，离子和分子的相互作用正在开发中，通过扩展一个非常成功的B样条R-矩阵（BSR）的方法在以前的资助期间产生的。具体来说，本文的工作包括以下几个方面：1）将现有的BSR程序和新开发的完全相对论的基于Dirac的DBSR程序移植到美国国家科学基金会的TeraGrid资源提供的大规模并行计算平台上; 2)建立了一个完全相对论性的R矩阵（RMPS）模型：4）建立了一个处理含时强短脉冲激光与复杂靶相互作用的通用方法; 5）将守则扩展到处理收费-这项研究的更广泛的影响包括进一步开发一套计算机程序，以计算各种各样的精确原子数据。电子和光子驱动的过程。生产计算将集中在原子目标上，这些数据对于模拟天体物理和实验室等离子体，激光和行星大气的物理和化学具有关键价值。这项工作支持了许多实验项目，从工业照明系统到下一代同步加速器和自由电子激光器的基础研究。下一个版本的计算机代码将被记录下来，以便公众可以使用。最后，正在通过开发和测试该软件包的各个模块对本科生进行培训。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). A general and effective program for electron and photon interactions with atoms, ions, and molecules is being developed by extending a highly successful B-spline R-matrix (BSR) approach produced during previous funding periods. Specifally, the work involves the following projects:  1) Adapting the existing BSR program and a newly developed fully relativistic Dirac-based DBSR code to massively parallel computing platforms provided by the NSF's TeraGrid resources;  2) Performing benchmark calculations for electron collisions with complex targets; 3) Developing a fully relativistic R-matrix with pseudo-states (RMPS) version;  4) Developing a general method to treat time-dependent intense short-pulse laser interactions with complex targets;  5) Extending the code to treat charged-particle projectiles and molecular targets.The broader impact of this research consists of the further development of a suite of computer programs to calculate accurate atomic data for a wide variety of electron- and photon-driven processes. The production calculations will focus on atomic targets, for which these data are of critical value to model the physics and chemistry of astrophysical and laboratory plasmas, lasers, and planetary atmospheres. This effort supports many experimental projects ranging from industrial lighting systems to fundamental research performed at next-generation synchrotons and free-electron lasers. The next version of the computer code will be documented so that it can made available to the public. Finally, undergraduate students are being trained through developing and testing individual modules of the package.