Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
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Octopus，一个用于探索扩展和有限系统中的光驱动现象和量子动力学的计算框架
DOI：
10.1063/1.5142502
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发表时间：
2020-03-31
影响因子：
4.4
通讯作者：
Rubio, Angel
中科院分区：
文献类型：
--
作者：
Tancogne-Dejean, Nicolas;Oliveira, Micael J. T.;Rubio, Angel
在过去的几年里，实验和理论工具的巨大进步使我们能够在短时间内和原子尺度上高精度地监测和控制物质。获得具有定制特性的工程材料的一个有吸引力且具有挑战性的途径是找到设计或选择性操纵材料的方法，特别是在量子水平上。为此，拥有最先进的从头算计算机模拟工具至关重要，该工具能够可靠、准确地模拟光引起的复杂系统物理和化学性质的变化。基于真实空间的章鱼项目的第一原理就是带着这个想法诞生的，即提供一个独特的框架，使我们能够通过在广义的时间相关密度泛函理论中考虑电子、离子和光子量子力学效应来描述分子复合物、低维材料和扩展系统中的非平衡现象。本文旨在介绍过去几年中实现的新功能，包括与性能和大规模并行性相关的技术发展。我们还描述了解决超快光驱动过程的主要理论发展，例如用于描述新型光-物质混合态的量子电动力学密度泛函形式主义的新理论框架。这些进展以及即将作为 Octopus 包的一部分发布的其他进展将使科学界能够模拟和表征空间和时间分辨光谱、分子和材料中的超快现象以及物质的新涌现状态（量子电动力材料）。 (C) 2020 作者。
Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light-matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials). (C) 2020 Author(s).