R-matrix suites for multielectron attosecond dynamics in atoms and molecules irradiated by arbitrarily polarised light

R 矩阵适用于任意偏振光照射下的原子和分子的多电子阿秒动力学

基本信息

批准号：
EP/P022146/1
负责人：
Hugo Willem Van Der Hart
金额：
$ 55.25万
依托单位：
Queen's University Belfast
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2017
资助国家：
英国
起止时间：
2017 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FP022146%2F1
关键词：
matrix suites multielectron attosecond dynamics

项目摘要

In this project, we will develop new software for the accurate description of atoms and molecular systems in intense, ultra-short light fields with arbitrary polarisation. This involves generalising two world-leading suites of codes: The R-matrix with time-dependence codes (RMT) for ultra-fast atomic dynamics and the UKRmol+ suite for electron/positron scattering and photoionisation processes in molecules. By making these codes available to the wider community, in a form that can be easily used and efficiently run, we will help build the software infrastructure in the UK. Significant development in laser technology over the last couple of decades has led to the birth of attosecond science: lasers are now available that can produce extremely short pulses (around 0.1 femtosecond or 10(-16) s in duration) to image and control the motion of electrons in atoms and molecules. This development has, for example, enabled scientists to 'see' how charge is transferred in a molecule after it is ionised, a process that has biological importance (for example, in photosynthesis).Light can be treated as an electromagnetic wave; the direction in which the electric field oscillates defines the polarisation of the light. This polarisation, in turn, determines how the light interacts with matter. Until very recently intense, ultra-short light pulses were linearly polarised. However, it has recently become possible to generate laser pulses with different types of polarisation. New scientific research areas and new opportunities have become available via these latest technological developments. With control over the polarisation of light pulses, one can control the electron dynamics and even fine-tune it: In simple terms, using light pulses which oscillate in more than one-dimension gives an additional control parameter in experiments, and this is the underlying mechanism in so-called multidimensional spectroscopy. This field is becoming increasingly interesting, as experiments begin to probe the interface of the quantum and classical worlds. In addition, light pulses with elliptical polarisation will enable the detailed study of electron dynamics in chiral molecules. (Chiral molecules are those that cannot be superimposed to their mirror images, like human hands). These molecules are immensely interesting: a lot of biologically important molecules, like the amino acids and sugars that are building blocks of living organisms are 'homochiral': only one variant is present in life (but never its mirror image). New computer codes, which can handle general atomic and molecular systems in arbitrarily polarised light are needed to complement experimental advances, to assist in their theoretical interpretation and also to guide them. At present, the RMT codes can model atoms in a linearly polarised light field. Expanding them to treat the effect of arbitrarily polarised light is a substantial task: It requires lifting symmetry restrictions which have limited the size of previous calculations, and consequently a significant improvement in the codes' efficiency to account for the much larger-scale calculations will be necessary. In addition, we will massively expand the impact of the method by developing an equivalent method to treat molecules in a time-dependent fashion. The data needed to study the effect of the laser pulses on molecules will be generated by the UKRmol+ suite. This, in turn, requires the overhauling of these codes so they can produce sufficiently accurate input in an efficient way. The computational development within this project will be strongly connected to the CCPQ community, which involves research groups across the UK developing scientific software for use in atomic and molecular physics and computational chemistry. Through CCPQ we will not only share the suites of codes, but also the expertise and software development skills gained.

在这个项目中，我们将开发新软件，以准确描述具有任意极化的强烈，超短灯场中的原子和分子系统。这涉及概括两种世界领先的代码套件：具有时间依赖性代码（RMT）用于超快速原子动力学的R-Matrix和分子中电子/正电子散射和光电离的乌克莫尔+套件。通过将这些代码提供给更广泛的社区，以一种可以轻松使用和有效运行的形式，我们将帮助在英国构建软件基础架构。在过去的几十年中，激光技术的重大发展导致了Attosend Science的诞生：现在可以使用激光器，可以产生极短的脉冲（持续时间约为0.1秒或10（-16）s），以形象和控制原子和分子中电子的运动。例如，这种发展使科学家能够“看到”电离后的电荷如何在分子中转移，这一过程具有生物学重要性（例如，在光合作用中）。光可以视为电磁波；电场振荡的方向定义了光的极化。反过来，这种极化决定了光与物质的相互作用。直到最近激烈，超短声脉冲仍是线性极化的。但是，最近有可能生成具有不同类型极化的激光脉冲。通过这些最新技术发展，新的科学研究领域和新机会已获得。通过控制光脉冲的极化，人们可以控制电子动力学，甚至可以对其进行微调：简单地使用光脉冲，在超过一维中振荡的光脉冲在实验中提供了附加的控制参数，这是所谓的多维光谱镜头中的基本机制。随着实验开始探测量子和古典世界的界面，该领域变得越来越有趣。此外，具有椭圆极化的光脉冲将使手性分子中的电子动力学进行详细研究。（手性分子是那些不能像人的手那样叠加到镜像的图像的分子）。这些分子非常有趣：许多具有生物学上重要的分子，例如活生物体的基础的氨基酸和糖是“同源性的”：生活中只有一个变体（但绝不是其镜像）。需要在任意两极光中处理一般原子和分子系统的新计算机代码需要补充实验进步，以协助其理论解释并指导它们。目前，RMT代码可以在线性极化光场中建模原子。扩展它们以治疗任意两极分化的效果是一项重要任务：它需要提起对称限制，这些限制限制了先前计算的大小，因此，必须有显着提高代码的效率，以说明大量计算的计算。此外，我们将通过开发一种以时间依赖性处理分子的等效方法来大大扩展该方法的影响。研究激光脉冲对分子的影响所需的数据将由乌克莫尔+套件产生。反过来，这需要对这些代码进行大修，以便它们可以有效地产生足够准确的输入。该项目中的计算开发将与CCPQ社区有很强的联系，该社区涉及整个英国开发用于原子和分子物理和计算化学的科学软件。通过CCPQ，我们不仅将共享代码的套件，还将分享获得的专业知识和软件开发技能。