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The breakthrough of a quantum chemist by classical dynamics: Martin Karplus and the birth of computer simulations of chemical reactions 经典动力学中量子化学家的突破:马丁·卡普拉斯和计算机模拟化学反应的诞生
IF 1 4区 物理与天体物理 Q2 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2021-06-10 DOI: 10.1140/epjh/s13129-021-00013-w
Daniele Macuglia, Benoît Roux, Giovanni Ciccotti

1964–1965 was an early, crucial period in Martin Karplus’ research—a time when, rather unexpectedly, he approached the problem of reactive collisions using a quasiclassical approximation with the aid of computer technologies. This marked a substantial departure from the quantum-chemical studies of nuclear magnetic resonance that had, until then, dominated his work. The historical perspective outlined by George Schatz, as well Karplus’ own biography, partly frames the contours of this remarkable period in the history of theoretical chemistry. Yet, the available historical literature is not sufficiently complete to allow us to understand Karplus’ transition from nuclear magnetic resonance to reaction dynamics. In this article, we discuss the intellectual ground on which Karplus operated around 1964, further commenting on the relevance of his quantum and quasiclassical studies and pondering how Karplus’ approach eventually led to his interest in the simulation of complex biomolecules.

1964-1965年是马丁·卡普拉斯研究的早期关键时期——在这段时间里,他出人意料地借助计算机技术,利用准经典近似方法研究了反应性碰撞问题。在此之前,核磁共振的量子化学研究一直主导着他的工作。George Schatz概述的历史视角,以及Karplus自己的传记,部分地勾勒出了理论化学历史上这一非凡时期的轮廓。然而,现有的历史文献还不够完整,不足以让我们理解Karplus从核磁共振到反应动力学的转变。在这篇文章中,我们讨论了Karplus在1964年前后的理论基础,进一步评论了他的量子和准经典研究的相关性,并思考了Karplus的方法是如何最终导致他对复杂生物分子模拟的兴趣的。
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引用次数: 1
The early years of quantum Monte Carlo (1): the ground state 早期的量子蒙特卡罗(1):基态
IF 1 4区 物理与天体物理 Q2 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2021-06-08 DOI: 10.1140/epjh/s13129-021-00017-6
Michel Mareschal

The history of the development of Monte Carlo methods to solve the many-body problem in quantum mechanics is presented. The relation starts with the early attempts on first available computers just after the war and extends until the years 80s with the celebrated calculation of the electron gas by Ceperley and Alder. Usage is made of an interview of David Ceperley by the author.

介绍了量子力学中求解多体问题的蒙特卡罗方法的发展历史。这种关系始于战后第一台可用计算机的早期尝试,一直延续到80年代塞珀利和奥尔德对电子气体的著名计算。引用了作者对David Ceperley的一次采访。
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引用次数: 3
Arguments against the flatness problem in classical cosmology: a review 经典宇宙学中反对平坦性问题的争论:综述
IF 1 4区 物理与天体物理 Q2 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2021-04-26 DOI: 10.1140/epjh/s13129-021-00006-9
Phillip Helbig

Several authors (including myself) have made claims, none of which has been convincingly rebutted, that the flatness problem, as formulated by Dicke and Peebles, is not really a problem but rather a misunderstanding. In particular, we all agree that no fine-tuning in the early Universe is needed in order to explain the fact that there is no strong departure from flatness, neither in the early Universe nor now. Nevertheless, the flatness problem is still widely perceived to be real, since it is still routinely mentioned as an outstanding (in both senses) problem in cosmology in papers and books. Most of the arguments against the idea of a flatness problem are based on the change with time of the density parameter (varOmega ) and normalized cosmological constant (lambda ) (often assumed to be zero before there was strong evidence that it has a non-negligible positive value) and, since the Hubble constant H is not considered, are independent of time scale. In addition, taking the time scale into account, it is sometimes claimed that fine-tuning is required in order to produce a Universe which neither collapsed after a short time nor expanded so quickly that no structure formation could take place. None of those claims is correct, whether or not the cosmological constant is assumed to be zero. I briefly review the literature disputing the existence of the flatness problem, which is not as well known as it should be, compare it with some similar persistent misunderstandings, and wonder about the source of confusion.

有几位作者(包括我自己)声称,迪克和皮布尔斯提出的平面性问题并不是一个真正的问题,而是一种误解,但这些说法都没有得到令人信服的反驳。特别是,我们都同意,在早期宇宙中不需要任何微调来解释没有明显偏离平坦的事实,无论是在早期宇宙还是现在。尽管如此,平坦性问题仍然被广泛认为是真实存在的,因为它仍然在论文和书籍中作为宇宙学中的一个突出(在两种意义上)问题被常规地提到。大多数反对平坦性问题的论点都是基于密度参数(varOmega )和标准化宇宙常数(lambda )(在有强有力的证据表明它具有不可忽略的正值之前通常假设为零)随时间的变化,并且由于没有考虑哈勃常数H,因此与时间尺度无关。此外,考虑到时间尺度,有时有人声称,为了产生一个既不会在短时间内坍缩,也不会迅速膨胀到无法形成结构的宇宙,需要微调。不管宇宙常数是否被假定为零,这些说法都不正确。我简要地回顾了关于平面性问题存在争议的文献,这个问题并不像它应该的那样广为人知,并将其与一些类似的持续误解进行比较,并想知道困惑的来源。
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引用次数: 0
The Moore–Penrose inverse: a hundred years on a frontline of physics research 摩尔-彭罗斯逆:物理学研究前沿的一百年
IF 1 4区 物理与天体物理 Q2 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2021-04-21 DOI: 10.1140/epjh/s13129-021-00011-y
Oskar Maria Baksalary, Götz Trenkler

The Moore–Penrose inverse celebrated its 100th birthday in 2020, as the notion standing behind the term was first defined by Eliakim Hastings Moore in 1920 (Bull Am Math Soc 26:394–395, 1920). Its rediscovery by Sir Roger Penrose in 1955 (Proc Camb Philos Soc 51:406–413, 1955) can be considered as a caesura, after which the inverse attracted the attention it deserves and has henceforth been exploited in various research branches of applied origin. The paper contemplates the role, which the Moore–Penrose inverse plays in research within physics and related areas at present. An overview of the up-to-date literature leads to the conclusion that the inverse “grows” along with the development of physics and permanently (maybe even more demonstrably now than ever before) serves as a powerful and versatile tool to cope with the current research problems.

Moore - penrose逆在2020年庆祝了它的100岁生日,因为这个术语背后的概念是由Eliakim Hastings Moore在1920年首次定义的(Bull Am Math Soc 26:39 - 395, 1920)。它在1955年被罗杰·彭罗斯爵士重新发现(Proc Camb Philos Soc 51:406-413, 1955),可以被认为是一个停顿,在此之后,逆吸引了它应得的关注,并从此在各种应用起源的研究分支中被利用。本文对摩尔-彭罗斯逆在目前物理学及相关领域的研究中所起的作用进行了展望。纵观最新的文献,我们可以得出这样的结论:逆理论随着物理学的发展而“增长”,并且永久地(也许比以往任何时候都更加明显)作为一种强大而通用的工具来应对当前的研究问题。
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引用次数: 19
Was physics ever deterministic? The historical basis of determinism and the image of classical physics 物理学曾经是决定性的吗?决定论的历史基础与经典物理学的形象
IF 1 4区 物理与天体物理 Q2 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2021-04-01 DOI: 10.1140/epjh/s13129-021-00012-x
Marij van Strien

Determinism is generally regarded as one of the main characteristics of classical physics, that is, the physics of the eighteenth and nineteenth century. However, an inquiry into eighteenth and nineteenth century physics shows that the aim of accounting for all phenomena on the basis of deterministic equations of motion remained far out of reach. Famous statements of universal determinism, such as those of Laplace and Du Bois-Reymond, were made within a specific context and research program and did not represent a majority view. I argue that in this period, determinism was often an expectation rather than an established result, and that especially toward the late nineteenth and early twentieth century, it was often thought of as a presupposition of physics: physicists such as Mach, Poincaré and Boltzmann regarded determinism as a feature of scientific research, rather than as a claim about the world. It is only retrospectively that an image was created according to which classical physics was uniformly deterministic.

决定论通常被认为是经典物理学,即十八、十九世纪物理学的主要特征之一。然而,对18世纪和19世纪物理学的研究表明,在确定性运动方程的基础上解释所有现象的目标仍然遥不可及。普遍决定论的著名论断,如拉普拉斯和杜波依斯-雷蒙,都是在特定的背景和研究计划下提出的,并不代表多数人的观点。我认为,在这一时期,决定论往往是一种期望,而不是一个既定的结果,特别是在19世纪末和20世纪初,它经常被认为是物理学的一个前提:马赫、庞加莱和玻尔兹曼等物理学家将决定论视为科学研究的一个特征,而不是对世界的一种主张。只是回顾性地创造了一个图像,根据这个图像,经典物理学是一致确定的。
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引用次数: 4
60 Years of neutral particle analysis: from early tokamaks to ITER 中性粒子分析60年:从早期的托卡马克到ITER
IF 1 4区 物理与天体物理 Q2 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2021-03-19 DOI: 10.1140/epjh/s13129-021-00009-6
M. P. Petrov, V. I. Afanasyev, F. V. Chernyshev, P. R. Goncharov, M. I. Mironov, S. Ya. Petrov

Academician A.?D.?Sakharov’s idea concerning the emission of atomic flux from hot plasma (1951) inspired scientists of A.?F.?Ioffe Physico-Technical Institute to create the first in the world instrument called Neutral Atom Analyzer in 1960 and then in 1961 to use it successfully on the Alpha device (USSR, 1958–1963). Now the analysis of fluxes of fast atoms referred to as Neutral Particle Analysis (NPA) is one of the main diagnostic methods for the ion component of plasma in tokamaks, stellarators, and other devices. NPA provides a unique opportunity for studying the ion distribution functions, ion temperatures and hydrogen isotope ratio in hot plasma. Neutral particle analyzers developed at the Ioffe Institute were widely used in the USSR until the late 1970s, and afterwards began to be employed worldwide. Since then, most of the information on the ion distribution functions and the behavior of fast ions in fusion plasma is obtained from NPA measurements on all leading magnetic confinement fusion systems worldwide. The specialized complex of atom analyzers currently being created at the Ioffe Institute is included in the primary list of ITER diagnostics. The integration of this complex on ITER is expected to begin in 2025.

院士a ? d ?萨哈罗夫关于从热等离子体发射原子通量的想法(1951年)启发了a ? f ?Ioffe物理技术研究所于1960年创造了世界上第一台称为中性原子分析仪的仪器,然后在1961年成功地将其用于Alpha设备(苏联,1958-1963)。现在,对快原子通量的分析被称为中性粒子分析(NPA),是托卡马克、求星器和其他装置中等离子体离子成分的主要诊断方法之一。NPA为研究热等离子体中的离子分布函数、离子温度和氢同位素比值提供了独特的机会。Ioffe研究所开发的中性粒子分析仪在苏联广泛使用,直到20世纪70年代末,后来开始在世界范围内使用。从那时起,关于离子分布函数和聚变等离子体中快离子行为的大部分信息都是通过对世界上所有领先的磁约束聚变系统的NPA测量获得的。目前在Ioffe研究所创建的原子分析仪的专业复合体被包括在ITER诊断的主要列表中。该综合体在ITER上的整合预计将于2025年开始。
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引用次数: 4
The history of LHCb LHCb的历史
IF 1 4区 物理与天体物理 Q2 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2021-03-19 DOI: 10.1140/epjh/s13129-021-00002-z
I. Belyaev, G. Carboni, N. Harnew, C. Matteuzzi, F. Teubert

In this paper, we describe the history of the LHCb experiment over the last three decades, and its remarkable successes and achievements. LHCb was conceived primarily as a ({b} )-physics experiment, dedicated to (CP) violation studies and measurements of very rare ({{b}} ) decays; however, the tremendous potential for ({c} )-physics was also clear. At first data taking, the versatility of the experiment as a general-purpose detector in the forward region also became evident, with measurements achievable such as electroweak physics, jets and new particle searches in open states. These were facilitated by the excellent capability of the detector to identify muons and to reconstruct decay vertices close to the primary ({{p}} {{p}} )?interaction region. By the end of the LHC Run 2 in 2018, before the accelerator paused for its second long shut down, LHCb had measured the CKM quark mixing matrix elements and (CP) violation parameters to world-leading precision in the heavy-quark systems. The experiment had also measured many rare decays of ({b} ) ?and ({c} ) ?quark mesons and baryons to below their Standard Model expectations, some down to branching ratios of order 10(^{-9}). In addition, world knowledge of ({{b}} ) and ({{c}} ) spectroscopy had improved significantly through discoveries of many new resonances already anticipated in the quark model, and also adding new exotic four and five quark states. The paper describes the evolution of the LHCb detector, from conception to its operation at the present time. The authors’ subjective summary of the experiment’s important contributions is then presented, demonstrating the wide domain of successful physics measurements that have been achieved over the years.

在本文中,我们描述了近三十年来LHCb实验的历史,以及它所取得的显著成就和成就。LHCb最初被认为是一个({b} )物理实验,专门用于(CP)违例研究和非常罕见的({{b}} )衰变的测量;然而,({c} ) -物理学的巨大潜力也是显而易见的。在最初的数据采集过程中,作为前沿区域通用探测器的实验的多功能性也变得显而易见,可以实现诸如电弱物理,射流和开放状态下的新粒子搜索等测量。这得益于探测器识别μ子和重建靠近主要({{p}} {{p}} ) ?相互作用区域的衰变顶点的出色能力。到2018年LHC第2次运行结束时,在加速器暂停第二次长时间关闭之前,LHCb在重夸克系统中测量了CKM夸克混合矩阵元素和(CP)违和参数,达到了世界领先的精度。该实验还测量了许多罕见的({b} ) ?和({c} ) ?夸克介子和重子的衰变,它们的衰变低于标准模型的预期,有些甚至达到了10 (^{-9})阶的分支比。此外,通过在夸克模型中已经预测到的许多新共振的发现,以及添加新的奇异的四和五夸克态,世界对({{b}} )和({{c}} )光谱学的了解得到了显著改善。本文描述了LHCb探测器从构想到目前运行的演变过程。然后,作者对实验的重要贡献进行了主观总结,展示了多年来取得成功的物理测量的广泛领域。
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引用次数: 8
Historical and philosophical reflections on the Einstein-de Sitter model 对爱因斯坦-德西特模型的历史和哲学思考
IF 1 4区 物理与天体物理 Q2 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2021-03-19 DOI: 10.1140/epjh/s13129-021-00007-8
Cormac O’Raifeartaigh, Michael O’Keeffe, Simon Mitton

We present some historical and philosophical reflections on the paper “On the Relation Between the Expansion and the Mean Density of the Universe”, published by Albert Einstein and Willem de Sitter in 1932. In this famous work, Einstein and de Sitter considered a relativistic model of the expanding universe with both the cosmological constant and the curvature of space set to zero. Although the Einstein-deSitter model went on to serve as a standard model in ‘big bang’ cosmology for many years, we note that the authors do not explicitly consider the evolution of the cosmos in the paper. Indeed, the mathematics of the article are quite puzzling to modern eyes. We consider claims that the paper was neither original nor important; we find that, by providing the first specific analysis of the case of a dynamic cosmology without a cosmological constant or spatial curvature, the authors delivered a unique, simple model with a straightforward relation between cosmic expansion and the mean density of matter that set an important benchmark for both theorists and observers. We consider some philosophical aspects of the model and provide a brief review of its use as a standard ‘big bang’ model over much of the (20{mathrm {th}}) century.

我们对阿尔伯特·爱因斯坦和威廉·德西特于1932年发表的论文《论宇宙膨胀与平均密度之间的关系》提出了一些历史和哲学上的反思。在这部著名的著作中,爱因斯坦和德西特考虑了宇宙膨胀的相对论模型,其中宇宙常数和空间曲率均为零。尽管爱因斯坦-德斯特模型多年来一直是“大爆炸”宇宙学的标准模型,但我们注意到,作者在论文中没有明确考虑宇宙的演化。的确,这篇文章的数学计算在现代人看来相当令人费解。我们认为论文既非原创也不重要;我们发现,通过首次对没有宇宙常数或空间曲率的动态宇宙学进行具体分析,作者提供了一个独特、简单的模型,其中包含了宇宙膨胀与平均物质密度之间的直接关系,为理论学家和观测者树立了一个重要的基准。我们考虑了该模型的一些哲学方面,并简要回顾了它在(20{mathrm {th}})世纪的大部分时间里作为标准“大爆炸”模型的使用情况。
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引用次数: 1
Exploring the boundary between atoms and the continuum by computers: a personal history 用计算机探索原子和连续体之间的边界:个人历史
IF 1 4区 物理与天体物理 Q2 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2021-03-18 DOI: 10.1140/epjh/s13129-021-00010-z
Brad Lee Holian

In this admittedly personal account of the history of atomistic simulations of fluids (at the atomic or molecular level), I will focus on the competing efforts to reach the boundary between atoms and the continuum. The prevailing wisdom was that thermal fluctuations at the atomistic scale—both time (a few mean collision times) and space (a few atomic spacings)—would make the connection virtually impossible. This is just a part of the story about how molecular dynamics was able to connect to Navier–Stokes–Fourier hydrodynamics. Resistance in the theoretical physics community to computer simulations of equilibrium fluids at the atomistic scale was only exceeded by the even stiffer objections to non-equilibrium molecular-dynamics simulations: after the fifty years from Boltzmann to molecular dynamics, it took another quarter century to overcome the doubts.

在这篇关于流体的原子模拟(在原子或分子水平上)的历史的公认的个人叙述中,我将把重点放在达到原子和连续体之间边界的竞争努力上。普遍的看法是,原子尺度上的热波动——时间(几个平均碰撞时间)和空间(几个原子间隔)——实际上会使这种联系变得不可能。这只是分子动力学如何与纳维-斯托克斯-傅立叶流体力学相联系的一部分。理论物理界对原子尺度上的平衡流体的计算机模拟的抵制只超过了对非平衡分子动力学模拟的更强烈的反对:从玻尔兹曼到分子动力学的五十年之后,又花了四分之一个世纪来克服这些怀疑。
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引用次数: 0
N.R. Sen: Father of Indian Applied mathematics N.R.森:印度应用数学之父
IF 1 4区 物理与天体物理 Q2 HISTORY & PHILOSOPHY OF SCIENCE Pub Date : 2021-03-04 DOI: 10.1140/epjh/s13129-021-00003-y
Saibal Ray, Utpal Mukhopadhyay, Rajinder Singh

Nikhilranjan Sen (1894–1963), popularly known as N.R. Sen, is known as the Father of Applied Mathematics and founder of the Calcutta School of Relativity Theory. He did Ph.D. in Berlin under the Nobel Laureate Max von Laue. In Berlin he came in contact with renowned physicists like Max Planck, Albert Einstein and their contemporaries. The present article, which is based on the primary sources, discusses the lesser known facts of his life, like the beginning of scientific career, background of his D.Sc. as well as Ph.D. theses, and detailed summary of his scientific works.

Nikhilranjan Sen(1894-1963),俗称N.R. Sen,被称为应用数学之父和加尔各答相对论学派的创始人。他在柏林跟随诺贝尔奖得主马克斯·冯·劳获得博士学位。在柏林,他接触到了著名的物理学家,如马克斯·普朗克、阿尔伯特·爱因斯坦和他们的同时代人。本文以第一手资料为基础,讨论了他一生中鲜为人知的事实,如科学生涯的开始,他的博士学位和博士论文的背景,以及他的科学工作的详细总结。
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引用次数: 0
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The European Physical Journal H
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