arXiv - PHYS - Computational Physics最新文献_第5页

Configurational entropy and stability conditions of fermion and boson stars 费米子和玻色子星的构型熵和稳定条件

arXiv - PHYS - Computational Physics Pub Date : 2024-09-04 DOI: arxiv-2409.02803

P. S. Koliogiannis, M. Vikiaris, C. Panos, V. Petousis, M. Veselsky, Ch. C. Moustakidis

{"title":"Configurational entropy and stability conditions of fermion and boson stars","authors":"P. S. Koliogiannis, M. Vikiaris, C. Panos, V. Petousis, M. Veselsky, Ch. C. Moustakidis","doi":"arxiv-2409.02803","DOIUrl":"https://doi.org/arxiv-2409.02803","url":null,"abstract":"In a remarkable study by M. Gleiser and N. Jiang (Phys. Rev. D {bf 92},\u0000044046, 2015), the authors demonstrated that the stability regions of neutron\u0000stars, within the framework of the simple Fermi gas model, and self-gravitating\u0000configurations of complex scalar field (boson stars) with various self\u0000couplings, obtained through traditional perturbation methods, correlates with\u0000critical points of the configurational entropy with an accuracy of a few\u0000percent. Recently, P. Koliogiannis textit{et al.} (Phys. Rev. D {bf 107},\u0000044069 2023) found that while the minimization of the configurational entropy\u0000generally anticipates qualitatively the stability point for neutron stars and\u0000quark stars, this approach lacks universal validity. In this work, we aim to\u0000further elucidate this issue by seeking to reconcile these seemingly\u0000contradictory findings. Specifically, we calculate the configurational entropy\u0000of bosonic and fermionic systems, described by interacting Fermi and Boson\u0000gases, respectively, that form compact objects stabilized by gravity. We\u0000investigate whether the minimization of configurational entropy coincides with\u0000the stability point of the corresponding compact objects. Our results indicate\u0000a strong correlation between the stability points predicted by configurational\u0000entropy and those obtained through traditional methods, with the accuracy of\u0000this correlation showing a slight dependence on the interaction strength.\u0000Consequently, the stability of compact objects, composed of components obeying\u0000Fermi or Boson statistics, can alternatively be assessed using the concept of\u0000configurational entropy.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nevanlinna Analytic Continuation for Migdal-Eliashberg Theory 米格达尔-埃利亚什伯格理论的内万林纳分析连续性

arXiv - PHYS - Computational Physics Pub Date : 2024-09-04 DOI: arxiv-2409.02737

D. M. Khodachenko, R. Lucrezi, P. N. Ferreira, M. Aichhorn, C. Heil

{"title":"Nevanlinna Analytic Continuation for Migdal-Eliashberg Theory","authors":"D. M. Khodachenko, R. Lucrezi, P. N. Ferreira, M. Aichhorn, C. Heil","doi":"arxiv-2409.02737","DOIUrl":"https://doi.org/arxiv-2409.02737","url":null,"abstract":"In this work, we present a method to reconstruct real-frequency properties\u0000from analytically continued causal Green's functions within the framework of\u0000Migdal-Eliashberg (ME) theory for superconductivity. ME theory involves solving\u0000a set of coupled equations self-consistently in imaginary frequency space, but\u0000to obtain experimentally measurable properties like the spectral function and\u0000quasiparticle density of states, it is necessary to perform an analytic\u0000continuation to real frequency space. Traditionally, the ME Green's function is\u0000decomposed into three fundamental complex functions, which are analytically\u0000continued independently. However, these functions do not possess the causal\u0000properties of Green's functions, complicating or even preventing the\u0000application of standard methods such as Maximum Entropy. Our approach overcomes\u0000these challenges, enabling the use of various analytic continuation techniques\u0000that were previously impractical. We demonstrate the effectiveness of this\u0000method by combining it with Nevanlinna analytic continuation to achieve\u0000accurate real-frequency results for ME theory, which are directly comparable to\u0000experimental data, with applications highlighted for the superconductors\u0000MgB$_2$ and LaBeH$_8$.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204113","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Partition Function Estimator 分区函数估算器

arXiv - PHYS - Computational Physics Pub Date : 2024-09-04 DOI: arxiv-2409.02538

Ying-Chih Chiang, Frank Otto, Jonathan W. Essex

引用次数: 0

Segregation in binary mixture with differential contraction among active rings 二元混合物中的分离与活性环之间的差异收缩

arXiv - PHYS - Computational Physics Pub Date : 2024-09-04 DOI: arxiv-2409.02814

Emanuel F. Teixeira, Carine P. Beatrici, Heitor C. M. Fernandes, Leonardo G. Brunnet

引用次数: 0

Perspective: Floquet engineering topological states from effective models towards realistic materials 透视：从有效模型到现实材料的 Floquet 工程拓扑状态

arXiv - PHYS - Computational Physics Pub Date : 2024-09-04 DOI: arxiv-2409.02774

Fangyang Zhan, Rui Chen, Zhen Ning, Da-Shuai Ma, Da-Shuai Ma, Dong-Hui Xu, Rui Wang

{"title":"Perspective: Floquet engineering topological states from effective models towards realistic materials","authors":"Fangyang Zhan, Rui Chen, Zhen Ning, Da-Shuai Ma, Da-Shuai Ma, Dong-Hui Xu, Rui Wang","doi":"arxiv-2409.02774","DOIUrl":"https://doi.org/arxiv-2409.02774","url":null,"abstract":"With significant advances in classifying and cataloguing topological matter,\u0000the focus of topological physics has shifted towards quantum control,\u0000particularly the creation and manipulation of topological phases of matter.\u0000Floquet engineering, the concept of tailoring a system by periodic fields,\u0000offers a powerful tool to manipulate electronic properties of condensed\u0000systems, and even to create exotic non-equilibrium topological states that are\u0000impossibly present in equilibrium scenarios. In this perspective, we give a\u0000brief review of recent progress in theoretical investigations of Floquet\u0000engineering topological states from effective models towards realistic\u0000materials. We show that light irradiation can realize various desired\u0000topological states through the introduction of symmetry breaking, such as\u0000first- and higher-order Weyl fermions, quadrupole topological insulator with\u0000periodic driving and disorder, quantum anomalous Hall effects with a tunable\u0000Chern number, as well as beyond. Moreover, based on first-principles\u0000calculations and Floquet theorem, we show several realistic material candidates\u0000proposed as potential hosts for promising Floquet topological states,\u0000facilitating their verification in experiments. We believe that our perspective\u0000on Floquet engineering of topological states will advance further studies of\u0000rich exotic light-induced phenomena in condensed matter physics.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

On the design space between molecular mechanics and machine learning force fields 分子力学与机器学习力场之间的设计空间

arXiv - PHYS - Computational Physics Pub Date : 2024-09-03 DOI: arxiv-2409.01931

Yuanqing Wang, Kenichiro Takaba, Michael S. Chen, Marcus Wieder, Yuzhi Xu, John Z. H. Zhang, Kuang Yu, Xinyan Wang, Linfeng Zhang, Daniel J. Cole, Joshua A. Rackers, Joe G. Greener, Peter Eastman, Stefano Martiniani, Mark E. Tuckerman

{"title":"On the design space between molecular mechanics and machine learning force fields","authors":"Yuanqing Wang, Kenichiro Takaba, Michael S. Chen, Marcus Wieder, Yuzhi Xu, John Z. H. Zhang, Kuang Yu, Xinyan Wang, Linfeng Zhang, Daniel J. Cole, Joshua A. Rackers, Joe G. Greener, Peter Eastman, Stefano Martiniani, Mark E. Tuckerman","doi":"arxiv-2409.01931","DOIUrl":"https://doi.org/arxiv-2409.01931","url":null,"abstract":"A force field as accurate as quantum mechanics (QM) and as fast as molecular\u0000mechanics (MM), with which one can simulate a biomolecular system efficiently\u0000enough and meaningfully enough to get quantitative insights, is among the most\u0000ardent dreams of biophysicists -- a dream, nevertheless, not to be fulfilled\u0000any time soon. Machine learning force fields (MLFFs) represent a meaningful\u0000endeavor towards this direction, where differentiable neural functions are\u0000parametrized to fit ab initio energies, and furthermore forces through\u0000automatic differentiation. We argue that, as of now, the utility of the MLFF\u0000models is no longer bottlenecked by accuracy but primarily by their speed (as\u0000well as stability and generalizability), as many recent variants, on limited\u0000chemical spaces, have long surpassed the chemical accuracy of $1$ kcal/mol --\u0000the empirical threshold beyond which realistic chemical predictions are\u0000possible -- though still magnitudes slower than MM. Hoping to kindle\u0000explorations and designs of faster, albeit perhaps slightly less accurate\u0000MLFFs, in this review, we focus our attention on the design space (the\u0000speed-accuracy tradeoff) between MM and ML force fields. After a brief review\u0000of the building blocks of force fields of either kind, we discuss the desired\u0000properties and challenges now faced by the force field development community,\u0000survey the efforts to make MM force fields more accurate and ML force fields\u0000faster, envision what the next generation of MLFF might look like.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Robust analytic continuation using sparse modeling approach imposed by semi-positive definiteness for multi-orbital systems 利用多轨道系统半正定性施加的稀疏建模方法进行稳健的解析续航

arXiv - PHYS - Computational Physics Pub Date : 2024-09-03 DOI: arxiv-2409.01509

Yuichi Motoyama, Hiroshi Shinaoka, Junya Otsuki, Kazuyoshi Yoshimi

引用次数: 0

Boron Isotope Effects on Raman Scattering in Bulk BN, BP, and BAs: A Density-Functional Theory Study 硼同位素对块状 BN、BP 和 BA 中拉曼散射的影响：密度泛函理论研究

arXiv - PHYS - Computational Physics Pub Date : 2024-09-03 DOI: arxiv-2409.01671

Nima Ghafari Cherati, I. Abdolhosseini Sarsari, Arsalan Hashemi, Tapio Ala-Nissila

{"title":"Boron Isotope Effects on Raman Scattering in Bulk BN, BP, and BAs: A Density-Functional Theory Study","authors":"Nima Ghafari Cherati, I. Abdolhosseini Sarsari, Arsalan Hashemi, Tapio Ala-Nissila","doi":"arxiv-2409.01671","DOIUrl":"https://doi.org/arxiv-2409.01671","url":null,"abstract":"For many materials, Raman spectra are intricately structured and provide\u0000valuable information about compositional stoichiometry and crystal quality.\u0000Here we use density-functional theory calculations, mass approximation, and the\u0000Raman intensity weighted $Gamma$-point density of state approach to analyze\u0000Raman scattering and vibrational modes in zincblende, wurtzite, and hexagonal\u0000BX (X = N, P, and As) structures. The influence of crystal structure and boron\u0000isotope disorder on Raman line shapes is examined. Our results demonstrate that\u0000long-range Coulomb interactions significantly influence the evolution of Raman\u0000spectra in cubic and wurtzite BN compounds. With the evolution of the\u0000compositional rate from $^{11}$B to $^{10}$B, a shift toward higher\u0000frequencies, as well as the maximum broadening and asymmetry of the Raman\u0000peaks, is expected around the 1:1 ratio. The calculated results are in\u0000excellent agreement with the available experimental data. This study serves as\u0000a guide for understanding how crystal symmetry and isotope disorder affect\u0000phonons in BX compounds, which are relevant to quantum single-photon emitters,\u0000heat management, and crystal quality assessments.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204133","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

On-the-Fly Ab Initio Hagedorn Wavepacket Dynamics: Single Vibronic Level Fluorescence Spectra of Difluorocarbene 即时 Ab Initio Hagedorn 波包动力学：二氟碳的单振动级荧光光谱

arXiv - PHYS - Computational Physics Pub Date : 2024-09-03 DOI: arxiv-2409.01862

Zhan Tong Zhang, Máté Visegrádi, Jiří J. L. Vaníček

引用次数: 0

Creation of an Fe$_3$P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations 创建用于天体生物学模拟的 Fe$_3$P Schreibersite 密度函数紧密结合模型

arXiv - PHYS - Computational Physics Pub Date : 2024-09-03 DOI: arxiv-2409.01884

Riccardo Dettori, Nir Goldman

{"title":"Creation of an Fe$_3$P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations","authors":"Riccardo Dettori, Nir Goldman","doi":"arxiv-2409.01884","DOIUrl":"https://doi.org/arxiv-2409.01884","url":null,"abstract":"The mineral schreibersite, e.g., Fe$_3$P, is commonly found in iron-rich\u0000meteorites and could have served as an abiotic phosphorus source for prebiotic\u0000chemistry. However, atomistic calculations of its degradation chemistry\u0000generally require quantum simulation approaches, which can be too\u0000computationally cumbersome to study sufficient time and length scales for this\u0000process. In this regard, we have created a computationally efficient\u0000semi-empirical quantum Density Functional Tight Binding (DFTB) model for iron\u0000and phosphorus-containing materials by adopting an existing semi-automated\u0000workflow that represents many-body interactions by linear combinations of\u0000Chebyshev polynomials. We have utilized a relatively small training set to\u0000optimize a DFTB model that is accurate for schreibersite physical and chemical\u0000properties, including its bulk properties, surface energies, and water\u0000absorption. We then show that our model shows strong transferability to several\u0000iron phosphide solids as well as multiple allotropes of iron metal. Our\u0000resulting DFTB parameterization will allow us to interrogate schreibersite\u0000aqueous decomposition at longer time and length scales than standard quantum\u0000approaches, allowing for investigations of its role in prebiotic chemistry on\u0000early Earth.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0