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

开发通用的、完全相对论的、并行化的 B 样条 R 矩阵和伪状态程序，用于电子和光子与原子、离子和分子的相互作用

• 批准号: 1212450
• 负责人: Klaus Bartschat
• 金额: $ 18.57万
• 依托单位: Drake University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-07-01 至 2016-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1212450&HistoricalAwards=false
• 关键词: Development; General; Fully; Relativistic; Parallelized

The purpose of this project is to further develop a general and effective, fully relativistic computer code for electron and photon interactions with atoms, ions, and molecules using the B-spline R-matrix (BSR) method. This innovative approach has significant advantages over the standard suite of R-matrix codes, mostly developed over the past four decades in Belfast and currently used worldwide. Specifically, the excellent numerical properties of a B-spline basis allow for high computational accuracy, and the ability to employ non-orthogonal sets of term-dependent orbitals allows for compact configuration expansions. During the current funding period, the existing computer code will be fully parallelized, and a new suite of general atomic structure codes will be developed, which directly use the B-spline as an improved interface to the BSR collision codes. Furthermore, a parallelized B-spline code to solve the close-coupling equations in the outer region will be developed, and a pilot version of the BSR program to treat time-dependent processes, such as intense short-pulse XUV laser-atom interactions, will be extended to double ionization and infrared radiation. Finally, the potential use of the BSR method to describe electron and photon interactions with diatomic molecules will be investigated.The broader impact of the project consists of the further development of a highly successful 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 work will support many experimental projects ranging from industrial lighting systems to fundamental research performed at next-generation synchrotrons and free-electron lasers. The results will be presented at international scientific meetings, and the next version of the computer code will be written up and made available to the public. Finally, undergraduate students will be trained through developing and testing individual modules of the package. This includes running the code on massively parallel computing platforms provided through XSEDE resources.

该项目的目的是使用B-Spline R-Matrix（BSR）方法进一步开发用于电子和光子相互作用的通用，完全相对论的计算机代码。 这种创新的方法比R-Matrix代码的标准套件具有显着优势，该套件大多在过去的四十年中在贝尔法斯特开发，目前在全球范围内使用。 具体而言，B型基础基础的出色数值属性允许具有高计算精度，并且使用非正交依赖性轨道的非正交设置的能力允许进行紧凑的配置扩展。 在当前的融资期间，现有的计算机代码将完全平行，并将开发一套新的原子结构代码，直接将B-Spline用作BSR碰撞代码的改进接口。 此外，将开发出一个并行的B-Spline代码来求解外部区域中的近耦合方程，并将开发BSR程序的试验版本，以治疗时间相关过程，例如激烈的短脉冲Xuv Xuv laser-atom交互作用，将扩展到双电离和投资辐射。 最后，将研究BSR方法来描述电子和光子与双原子分子的相互作用的潜在用途。该项目的更广泛影响包括进一步开发一系列非常成功的计算机程序，以计算各种电子和光子驱动过程的准确原子数据。 生产计算将集中在原子靶标上，这些数据具有至关重要的价值，可以模拟天体物理和实验室等离子体，激光器和行星气氛的物理和化学。 这项工作将支持许多实验项目，从工业照明系统到在下一代同步基因和自由电子激光器上进行的基础研究。 结果将在国际科学会议上介绍，下一版本的计算机代码将被写成并提供给公众。 最后，本科生将通过开发和测试包装的单个模块进行培训。 这包括在通过XSEDE资源提供的大量并行计算平台上运行代码。