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)提供资金的。一个通用和有效的电子和光子与原子、离子和分子相互作用的程序正在开发中，它扩展了在以前的资金时期中产生的非常成功的B-Spline R矩阵(BSR)方法。具体工作涉及以下项目：(1)使现有的BSR程序和新开发的完全相对论的基于狄拉克的DBSR代码适用于美国国家科学基金会TeraGrid资源提供的大规模并行计算平台；(2)执行电子与复杂目标的碰撞基准计算；(3)开发具有赝态(RMPS)版本的完全相对论R矩阵；(4)开发一种通用方法来处理含时强短脉冲激光与复杂目标的相互作用；(5)将代码扩展到处理带电粒子弹和分子靶。这项研究的更广泛影响包括进一步开发一套计算机程序，为各种电子和光子驱动的过程计算准确的原子数据。产量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。这一努力支持许多实验项目，从工业照明和系统到在下一代同步加速器和自由电子激光上进行的基础研究。下一版本的计算机代码将被记录下来，以便向公众提供。最后，通过开发和测试一揽子计划的各个模块，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.