论文标题

使用高斯流程和自动编码器建立核密度功能理论的替代模型

Building Surrogate Models of Nuclear Density Functional Theory with Gaussian Processesand Autoencoders

论文作者

Verriere, Marc, Schunck, Nicolas, Kim, Irene, Marević, Petar, Quinlan, Kevin, NGo, Michelle N., Regnier, David, Lasseri, Raphael David

论文摘要

从最轻的氢同位素到最近合成的oganesson(Z = 118),据估计,自然界中可能存在多达3000个原子核。这些核中的大多数太短了,无法在地球上发生,但是它们在天体物理事件中起着至关重要的作用,例如超新星爆炸或中子恒星合并,这些合并被认为是宇宙中大多数较重元素的起源。了解整个核素图中核的结构,反应和衰减是一个巨大的挑战,因为在测量此类短暂物体中感兴趣的特性以及模拟强烈相互交互的量子量子多体系统的理论和计算问题上存在实验性困难。核密度功能理论(DFT)是一个完全显微镜的理论框架,它具有对核素图中每个核的定量准确描述的潜力。由于高性能计算设施,它已经成功地用于预测核质量,如$β$或$γ$衰减的全球放射性衰减模式以及核裂变过程的几个方面,例如自发裂变半衰期。然而,核谱或核裂变的预测模拟,或对理论不确定性的定量及其对应用的传播,将需要比当前可能更多的数量级计算。但是,大多数计算工作将用于生成适当的DFT波函数基础。从机器学习和人工智能领域借用工具,可能会大大加速这样的任务。在本文中,我们回顾了将受监督和无监督的学习技术应用于核DFT的不同方法。

From the lightest Hydrogen isotopes up to the recently synthesized Oganesson (Z=118), it is estimated that as many as about 3000 atomic nuclei could exist in nature. Most of these nuclei are too short-lived to be occurring on Earth, but they play an essential role in astrophysical events such as supernova explosions or neutron star mergers that are presumed to be at the origin of most heavy elements in the Universe. Understanding the structure, reactions, and decays of nuclei across the entire chart of nuclides is an enormous challenge because of the experimental difficulties in measuring properties of interest in such fleeting objects and the theoretical and computational issues of simulating strongly-interacting quantum many-body systems. Nuclear density functional theory (DFT) is a fully microscopic theoretical framework which has the potential of providing such a quantitatively accurate description of nuclear properties for every nucleus in the chart of nuclides. Thanks to high-performance computing facilities, it has already been successfully applied to predict nuclear masses, global patterns of radioactive decay like $β$ or $γ$ decay, and several aspects of the nuclear fission process such as, e.g., spontaneous fission half-lives. Yet, predictive simulations of nuclear spectroscopy or of nuclear fission, or the quantification of theoretical uncertainties and their propagation to applications, would require several orders of magnitude more calculations than currently possible. However, most of this computational effort would be spent into generating a suitable basis of DFT wavefunctions. Such a task could potentially be considerably accelerated by borrowing tools from the field of machine learning and artificial intelligence. In this paper, we review different approaches to applying supervised and unsupervised learning techniques to nuclear DFT.

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