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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，我们将开发新的软件，用于在具有任意偏振的强超短光场中精确描述原子和分子系统。这涉及推广两个世界领先的代码套件：用于超快原子动力学的R矩阵与时间相关代码（RMT）和用于分子中电子/正电子散射和光电离过程的UKRmol+套件。通过将这些代码以易于使用和有效运行的形式提供给更广泛的社区，我们将帮助建立英国的软件基础设施。在过去的几十年里，激光技术的重大发展导致了阿秒科学的诞生：激光现在可以产生极短的脉冲（持续时间约为0.1飞秒或10（-16）s）来成像和控制原子和分子中电子的运动。例如，这一发展使科学家能够“看到"分子电离后电荷如何在分子中转移，这一过程具有生物学意义（例如光合作用）。光可以被视为电磁波;电场振荡的方向决定了光的偏振。这种偏振反过来又决定了光如何与物质相互作用。直到最近，强烈的超短光脉冲都是线性偏振的。然而，最近已经可以产生具有不同类型偏振的激光脉冲。通过这些最新的技术发展，新的科学研究领域和新的机会已经成为可能。通过控制光脉冲的偏振，人们可以控制电子动力学，甚至对其进行微调：简单地说，使用在一维以上振荡的光脉冲在实验中提供了一个额外的控制参数，这就是所谓的多维光谱学的基本机制。随着实验开始探索量子世界和经典世界的界面，这一领域正变得越来越有趣。此外，具有椭圆偏振的光脉冲将使手性分子中电子动力学的详细研究成为可能。（手性分子是那些不能像人手一样叠加到它们的镜像上的分子）。这些分子非常有趣：许多生物学上重要的分子，如氨基酸和糖，它们是生物体的基石，是“同手性”的：生命中只有一种变体（但从来没有它的镜像）。新的计算机代码，可以处理一般的原子和分子系统在任意偏振光是必要的，以补充实验的进展，以协助他们的理论解释，并指导他们。目前，RMT程序可以模拟线偏振光场中的原子。扩展它们来处理任意偏振光的影响是一项艰巨的任务：它需要解除限制先前计算大小的对称性限制，因此需要显着提高代码的效率以考虑更大规模的计算。此外，我们将通过开发一种等效的方法来以时间依赖的方式处理分子，从而大规模扩大该方法的影响。研究激光脉冲对分子的影响所需的数据将由UKRmol+套件生成。这反过来又要求对这些代码进行彻底检查，以便它们能够以有效的方式产生足够准确的输入。该项目中的计算开发将与CCPQ社区密切相关，该社区涉及英国各地的研究小组，开发用于原子和分子物理学以及计算化学的科学软件。通过方案和产品质量协商会，我们不仅将分享整套代码，而且还将分享所获得的专门知识和软件开发技能。