The TDHF code Sky3D version 1.2

IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Computer Physics Communications Pub Date : 2024-05-10 DOI:10.1016/j.cpc.2024.109239
Abhishek , Paul Stevenson , Yue Shi , Esra Yüksel , A.S. Umar
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Some utility programs are also provided that calculate the strength function from the time-dependent output of the dynamic calculations of the Sky3D code.</p></div><div><h3>New version program summary</h3><p><em>Program Title:</em> Sky3D</p><p><em>CPC Library link to program files:</em> <span>https://doi.org/10.17632/vzbrzvyrn4.2</span><svg><path></path></svg></p><p><em>Developer's repository link:</em> <span>https://github.com/manybody/sky3d</span><svg><path></path></svg></p><p><em>Licensing provisions:</em> GPLv3</p><p><em>Programming language:</em> Fortran, with one post-processing utility in Python.</p><p><em>Journal reference of previous version::</em> Schuetrumpf, B., Reinhard, P.G., Stevenson, P.D., Umar, A.S., and Maruhn, J.A. (2018). The TDHF code Sky3D version 1.1. <span>Comput. Phys. Commun. 229 (2018) 211–213.</span><svg><path></path></svg></p><p><em>Does the new version supersede the previous version?:</em> Yes.</p><p><em>Reasons for the new version:</em> The capability of reproducing the nuclear strength function for a variety of newly-coded external boosts has been added.</p><p><em>Nature of problem:</em> Calculating nuclear multipole strength functions is a crucial probe that can help model the nuclear system and its structure properties. A variety of models exist for this task, such as QRPA (Quasiparticle Random Phase Approximation) and its variants, but such approaches are often limited due to symmetry constraints. Time-dependent Hartree Fock (TDHF) has been used to simulate nuclear vibrations and collisions between nuclei for low energies without assuming any symmetry in the system. This code extends the TDHF to calculate the multi-pole strength functions of atomic nuclei. We showcase its reliability by comparing it with the established RPA codes for the calculation of such strength functions.</p><p><em>Solution method:</em> We extended previous versions of the Sky3D code [1,2] to include an external boost of multipole type where the user can provide custom input that decides the nature of the multipole (monopole, quadrupole, octupole, and so on) boost. The principal aim is to calculate the multipole strength function, which is the Fourier transform of the time-dependent expectation value of the multipole operator, which has the same form as the external boost. The proper unit conversion is done so that one can extract the exact unit of the thus calculated strength function, which is comparable to the available literature in the field. 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引用次数: 0

Abstract

The Sky3D code has been widely used to describe nuclear ground states, collective vibrational excitations, and heavy-ion collisions. The approach is based on Skyrme forces or related energy density functionals. The static and dynamic equations are solved on a three-dimensional grid, and pairing is been implemented in the BCS approximation. This updated version of the code aims to facilitate the calculation of nuclear strength functions in the regime of linear response theory, while retaining all existing functionality and use cases. The strength functions are benchmarked against available RPA codes, and the user has the freedom of choice when selecting the nature of external excitation (from monopole to hexadecapole and more). Some utility programs are also provided that calculate the strength function from the time-dependent output of the dynamic calculations of the Sky3D code.

New version program summary

Program Title: Sky3D

CPC Library link to program files: https://doi.org/10.17632/vzbrzvyrn4.2

Developer's repository link: https://github.com/manybody/sky3d

Licensing provisions: GPLv3

Programming language: Fortran, with one post-processing utility in Python.

Journal reference of previous version:: Schuetrumpf, B., Reinhard, P.G., Stevenson, P.D., Umar, A.S., and Maruhn, J.A. (2018). The TDHF code Sky3D version 1.1. Comput. Phys. Commun. 229 (2018) 211–213.

Does the new version supersede the previous version?: Yes.

Reasons for the new version: The capability of reproducing the nuclear strength function for a variety of newly-coded external boosts has been added.

Nature of problem: Calculating nuclear multipole strength functions is a crucial probe that can help model the nuclear system and its structure properties. A variety of models exist for this task, such as QRPA (Quasiparticle Random Phase Approximation) and its variants, but such approaches are often limited due to symmetry constraints. Time-dependent Hartree Fock (TDHF) has been used to simulate nuclear vibrations and collisions between nuclei for low energies without assuming any symmetry in the system. This code extends the TDHF to calculate the multi-pole strength functions of atomic nuclei. We showcase its reliability by comparing it with the established RPA codes for the calculation of such strength functions.

Solution method: We extended previous versions of the Sky3D code [1,2] to include an external boost of multipole type where the user can provide custom input that decides the nature of the multipole (monopole, quadrupole, octupole, and so on) boost. The principal aim is to calculate the multipole strength function, which is the Fourier transform of the time-dependent expectation value of the multipole operator, which has the same form as the external boost. The proper unit conversion is done so that one can extract the exact unit of the thus calculated strength function, which is comparable to the available literature in the field. The boundary conditions are chosen such that a Woods-Saxon-like function cuts off the external field, driving it to zero at the boundary.

Summary of revisions: The ability to give a more general external field for excitation has been implemented, which can be of a chosen multipolarity and isospin nature. Then, as a function of time, moments for both isospins and for multipolarities up to L=5 are followed. A new analysis program is included to calculate strength functions and energy weighted sum rules. The ability to specify a mixing parameter in the pairing force is included. This allows a mixed surface-volume pairing to be selected in a way more compatable with QRPA codes for comparison. An updated Makefile is included which makes compilation on Apple silicon computers easier.

References

  • [1]

    J. Maruhn, P.-G. Reinhard, P. Stevenson, A. Umar, The TDHF code Sky3D, Comput. Phys. Commun. 185 (7) (2014) 2195–2216, https://doi.org/10.1016/j.cpc.2014.04.008.

  • [2]

    B. Schuetrumpf, P.-G. Reinhard, P. Stevenson, A. Umar, J. Maruhn, The TDHF code Sky3D version 1.1, Comput. Phys. Commun. 229 (2018) 211–213, https://doi.org/10.1016/j.cpc.2018.03.012

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TDHF 代码 Sky3D 1.2 版
Sky3D 代码已被广泛用于描述核基态、集体振动激发和重离子碰撞。该方法基于 Skyrme 力或相关能量密度函数。静态和动态方程在三维网格上求解,配对以 BCS 近似方法实现。该代码的更新版本旨在促进线性响应理论机制下的核强度函数计算,同时保留所有现有功能和用例。强度函数以现有的 RPA 代码为基准,用户可以自由选择外部激励的性质(从单极到十六极等)。此外,还提供了一些实用程序,可从 Sky3D 代码动态计算的随时间变化的输出中计算强度函数:Sky3DCPC 库程序文件链接:https://doi.org/10.17632/vzbrzvyrn4.2Developer's 资源库链接:https://github.com/manybody/sky3dLicensing 规定:GPLv3编程语言:Fortran, with one post-processing utility in Python.Journal reference of previous version::Schuetrumpf, B., Reinhard, P.G., Stevenson, P.D., Umar, A.S., and Maruhn, J.A. (2018)。TDHF 代码 Sky3D 1.1 版。Comput.Phys.229 (2018) 211-213.Does the new version supersede the previous version?是的:增加了为各种新编码的外部助推作用重现核强度函数的功能。问题性质:计算核多极强度函数是一项重要的探测工作,有助于为核系统及其结构特性建模。目前有多种模型可用于这一任务,例如 QRPA(准粒子随机相位逼近)及其变体,但由于对称性的限制,这些方法往往受到限制。与时间相关的哈特里-福克(TDHF)已被用于模拟低能量的核振动和核之间的碰撞,而无需假定系统中存在任何对称性。本代码对 TDHF 进行了扩展,以计算原子核的多极强度函数。我们将其与计算此类强度函数的成熟 RPA 代码进行了比较,从而展示了它的可靠性:我们扩展了之前版本的 Sky3D 代码[1,2],加入了多极类型的外部推动,用户可以提供自定义输入,决定多极(单极、四极、八极等)推动的性质。其主要目的是计算多极强度函数,即多极算子随时间变化的期望值的傅立叶变换,其形式与外部推动相同。通过适当的单位转换,可以提取出计算出的强度函数的精确单位,这与该领域的现有文献不相上下。边界条件的选择使类似伍兹-撒克逊的函数切断了外部场,使其在边界为零:实现了提供更通用的外部激励场的能力,可以选择多极性和等时空性质。然后,作为时间的函数,跟踪两种等离子体和 L=5 以下多极性的矩。此外还包括一个新的分析程序,用于计算强度函数和能量加权和规则。还包括在配对力中指定混合参数的功能。这样就能以更符合 QRPA 代码的方式选择混合表面-体积配对,以便进行比较。此外,还包括一个更新的 Makefile,使在苹果硅计算机上编译变得更容易。Maruhn, P.-G.Reinhard, P. Stevenson, A. Umar, The TDHF code Sky3D, Comput.Phys.185 (7) (2014) 2195-2216, https://doi.org/10.1016/j.cpc.2014.04.008。[2]B.Schuetrumpf, P.-G.Reinhard, P. Stevenson, A. Umar, J. Maruhn, The TDHF code Sky3D version 1.1, Comput.Phys.229 (2018) 211-213, https://doi.org/10.1016/j.cpc.2018.03.012
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来源期刊
Computer Physics Communications
Computer Physics Communications 物理-计算机:跨学科应用
CiteScore
12.10
自引率
3.20%
发文量
287
审稿时长
5.3 months
期刊介绍: The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.
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