The Axial Hartree-Fock plus BCS Code SkyAx

被引:49
|
作者
Reinhard, P-G [1 ]
Schuetrumpf, B. [2 ]
Maruhn, J. A. [3 ]
机构
[1] Univ Erlangen Nurnberg, Inst Theoret Phys 2, Staudtstr 7, D-91058 Erlangen, Germany
[2] GSI Helmholzzentrum Schwerionenforsch, Planckstr 1, D-64291 Darmstadt, Germany
[3] Goethe Univ Frankfurt, Inst Theoret Phys, Max von Laue Str 1, D-60438 Frankfurt, Germany
关键词
Hartree-Fock; BCS; Density-functional theory; Skyrme energy functional; SELF-CONSISTENT; PAIRING INTERACTION; EQUATION; DENSITY; NUCLEI; FORCES; SCHEME;
D O I
10.1016/j.cpc.2020.107603
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
The nuclear mean-field model based on Skyrme forces can predict a variety of properties of nuclear ground states. We present the Code SKYAx solving the Hartree-Fock equations in two spatial dimensions assuming axial symmetry. Pairing can be included in the BCS approximation. The code is implemented with a view on computational speed. Program summary Program title: SkyAx CPC Library link to program files: http:/ /dx.doi.org/10.17632/fd453hc4jb.1 Licensing provisions: GPLv3 Programming language: Fortran 90 and parallel version with OpenMP. External routines/libraries: BLAS, LAPACK. Nature of problem: The Hartree-Fock equations can be used to determine static properties of nuclei all over the nuclear chart, e.g., nuclear masses, charge radii and deformations. This code implements the widely used Skyrme forces as interaction model and offers in addition to include the pairing interaction through the BCS theory. Due to its two-dimensional nature, the code allows only for axial deformations, which is suitable for most nuclei in the chart of nuclides. Solution method: The nucleonic wave functions are represented on a two-dimensional mesh assuming axial symmetry. The Coulomb potential is calculated for an isolated charge distribution by splitting the problem into a short-range and a long-range part. All spatial derivatives are evaluated using the finite Fourier transform method. The code solves the static Hartree-Fock equations with a damped gradient iteration method. It also allows for constraint iterations, where the monopole, quadrupole, octupole and hexadecapole moments can be fixed. Additional comments including restrictions and unusual features: The current implementation is restricted to even-even nuclei. Furthermore the Hartree-Fock + BCS model is valid only for well-bound nuclei. For nuclei near the neutron and proton drip lines, a full Hartree-Fock-Bogolyubov treatment would be more suitable. The code allows for multipole constraints up to l=4. Furthermore the code can be used to calculate fission paths or landscapes of deformations (potential energy surfaces) in one single run. (C) 2020 Elsevier B.V. All rights reserved.
引用
收藏
页数:21
相关论文
共 50 条
  • [1] Octupole deformation in the nuclear chart based on the 3D Skyrme Hartree-Fock plus BCS model
    Ebata, Shuichiro
    Nakatsukasa, Takashi
    PHYSICA SCRIPTA, 2017, 92 (06)
  • [2] Hartree-Fock calculation for excited states
    Tassi, M.
    Theophilou, Iris
    Thanos, S.
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2013, 113 (05) : 690 - 693
  • [3] A Hartree-Fock Application using UPC plus plus and the New DArray Library
    Ozog, David
    Kamil, Amir
    Zheng, Yili
    Hargrove, Paul
    Hammond, Jeff R.
    Malony, Allen
    de Jong, Wibe
    Yelick, Kathy
    2016 IEEE 30TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS 2016), 2016, : 453 - 462
  • [4] Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
    Neese, Frank
    Wennmohs, Frank
    Hansen, Andreas
    Becker, Ute
    CHEMICAL PHYSICS, 2009, 356 (1-3) : 98 - 109
  • [5] A finite-temperature Hartree-Fock code for shell-model Hamiltonians
    Bertsch, G. F.
    Mehlhaff, J. M.
    COMPUTER PHYSICS COMMUNICATIONS, 2016, 207 : 518 - 523
  • [6] Hartree-Fock description of spin systems
    Hirsch, J. G.
    Castanos, O.
    Lopez-Pena, R.
    Jimenez F, O.
    Lopez-Moreno, E.
    REVISTA MEXICANA DE FISICA, 2007, 53 (06) : 41 - 47
  • [7] A scalable and accurate algorithm for the computation of Hartree-Fock exchange
    Duchemin, Ivan
    Gygi, Francois
    COMPUTER PHYSICS COMMUNICATIONS, 2010, 181 (05) : 855 - 860
  • [8] Extension of the Hartree-Fock Plus Dispersion Method by First-Order Correlation Effects
    Podeszwa, Rafal
    Pernal, Katarzyna
    Patkowski, Konrad
    Szalewicz, Krzysztof
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2010, 1 (02): : 550 - 555
  • [9] LSDA plus U method: A calculation of the U values at the Hartree-Fock level of approximation
    Andriotis, Antonis N.
    Sheetz, R. Michael
    Menon, Madhu
    PHYSICAL REVIEW B, 2010, 81 (24)
  • [10] Hartree-Fock and Density Functional Calculations on Graphics Processing Unit
    Wang, Yan
    Tian, Yingqi
    Jin, Zhong
    Suo, Bingbing
    ACTA CHIMICA SINICA, 2021, 79 (05) : 654 - 658