Multi-electron systems in strong magnetic fields I: The 2D Landau-Hartree-Fock-Roothaan method
Multi-electron systems in strong magnetic fields I: The 2D Landau-Hartree-Fock-Roothaan method
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强磁场中的多电子系统 I：二维 Landau-Hartree-Fock-Roothaan 方法
DOI：
10.1016/j.cpc.2014.05.005
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
G. Wunner
中科院分区：
文献类型：
--
作者：
Ch. Schimeczek;G. Wunner
我们提出了一个二维的Hartree-Fock-Roothaan代码来计算波函数和能量的轻，重原子在强外磁场中，因为它们发生在中子星附近。该代码增强了先前提出的HFFER II方法，导致非常高的精度与典型偏差小于1%的能量相比，非常精确的固定相扩散量子蒙特卡罗计算。尽管精度很高，但代码在速度和可靠性方面进行了高度优化，即使是小规模的计算集群，也可以在短时间内计算大量的状态。程序摘要程序标题：2DLHFR目录标识符：AETE_v1_0程序摘要URL：http：//cpc。CS. qub. AC. uk/summaries/AETE_v1_0。html程序可从：CPC程序图书馆，皇后大学，贝尔法斯特，N。爱尔兰许可证条款：标准CPC许可证，http：//cpc。CS. qub. AC.英国/许可证/许可证。html分布式程序的行数，包括测试数据等：121429分布式程序字节数，包括测试数据等：561163分发格式：tar。编程语言：Fortran 95.计算机：1-15 Fujitsu ESPRIMO P920的集群。操作系统：Linux。代码是否已矢量化或并行化？：是的，使用MPI并行化。在2-60个处理器上测试。RAM：每个核心至少1 GB分类：2.1。外部例程：GFortran，LAPACK，BLAS，MPI问题的性质：中子星和磁性白色矮星的高度磁化大气的建模是一项困难的任务，并且由于缺乏原子数据而进一步复杂化。中子星热辐射光谱的吸收特征至今尚未被完全理解，这导致了对大气参数（如磁场强度、引力红移或主要原子组成）的不同解释和较大的不确定性。因此，一个快速和可靠的程序来扫描通过大的参数空间是必要的。解方法：中子星上的强磁场有利于波函数展开的朗道通道。与以前的尝试相反，我们使用一个完整的2维的基础上，并分配个人的z波函数，每个朗道通道。这使得单粒子轨道的精确描述成为可能。这些结合在一个斯莱特行列式，导致哈特里-福克-鲁桑方程，这是迭代求解。作为初始波函数，我们依赖于HFFER II程序计算的解，并重新使用优化的B样条基组和朗道系数，以最大限度地提高程序的速度。限制：需要强磁场强度B/Z 2 × 5× 10 4 T才能获得准确的结果。不寻常的特征：2DLHFR基于使用HFFERII程序包计算的波函数，见[C. Schimeczek，D. Engel，G. Wunner，Comp.Phys.Comm.183（2012）1502]。反过来，这个程序的结果可能会增强超越Hartree-Fock极限与量子蒙特卡罗方法，如所附的文件中所示。附加注释：建议此程序使用gfortran编译器（http：//gcc. gnu。org/onlinedocs/gfortran/）。运行时间：秒至分钟
We present a 2-dimensional Hartree–Fock–Roothaan code to calculate wave functions and energies of light to heavy atoms in strong external magnetic fields, as they occur in the vicinity of neutron stars. The code enhances the previously presented HFFER II method, resulting in a very high precision for the energies with typical deviations less than 1% compared to extremely precise fixed-phase diffusion quantum Monte Carlo calculations. Despite this high precision the code is highly optimized regarding speed and reliability, which allows calculating large amounts of states in short time, even with small-scale computing clusters. Program summary Program title: 2DLHFR Catalogue identifier: AETE_v1_0 Program summary URL: http://cpc. cs. qub. ac. uk/summaries/AETE_v1_0. html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc. cs. qub. ac. uk/licence/licence. html No. of lines in distributed program, including test data, etc.: 121429 No. of bytes in distributed program, including test data, etc.: 561163 Distribution format: tar. gz Programming language: Fortran 95. Computer: Cluster of 1-15 Fujitsu ESPRIMO P920. Operating system: Linux. Has the code been vectorized or parallelized?: Yes, parallelized using MPI. Tested on 2–60 processors. RAM: At least 1 GByte per core Classification: 2.1. External routines: GFortran, LAPACK, BLAS, MPI Nature of problem: The modeling of highly magnetized atmospheres of neutron stars and magnetic white dwarfs is a difficult task and is further complicated by the lack of atomic data. The absorption features in the thermal emission spectra of neutron stars are still not fully understood, which leads to different interpretations and thus large uncertainties for the atmospheric parameters, such as the magnetic field strength, the gravitational redshift, or the predominant atomic composition. Therefore, a fast and reliable program to scan through the large parameter space is necessary. Solution method: The strong magnetic fields present on neutron stars favor a wave function expansion in terms of Landau channels. Contrary to previous attempts we use a full 2-dimensional basis and assign individual z-wave functions to each Landau channel. This allows for an accurate description of the single-particle orbitals. These are combined in a Slater determinant, resulting in Hartree–Fock–Roothaan equations, which are solved iteratively. As initial wave functions we rely on the solutions calculated by the HFFERII program and reuse the optimized B-spline basis sets and Landau coefficients to maximize the speed of the program presented here. Restrictions: Intense magnetic field strengths B/Z 2≳ 5× 10 4 T are required to yield accurate results. Unusual features: 2DLHFR is based upon the wave functions calculated with the HFFERII program package, presented in [C. Schimeczek, D. Engel, G. Wunner, Comp. Phys. Comm. 183 (2012) 1502]. In turn, the results of this program may be enhanced beyond the Hartree–Fock limit with quantum Monte Carlo methods, as is shown in the accompanying paper. Additional comments: The gfortran compiler is recommended for this program (http://gcc. gnu. org/onlinedocs/gfortran/). Running time: Seconds to minutes
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