Large-scale ab initio configuration interaction calculations for light nuclei
Large-scale ab initio configuration interaction calculations for light nuclei
复制标题
轻核的大规模从头算构型相互作用计算
DOI：
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发表时间：
2012
期刊：
影响因子：
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通讯作者：
Zhengguo Zhou
中科院分区：
文献类型：
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作者：
P. Maris;H. Aktulga;M. Caprio;Ümit V. Çatalyürek;E. Ng;Dossay Oryspayev;H. Potter;Erik Saule;M. Sosonkina;J. Vary;Chao Yang;Zhengguo Zhou
在从头算组态相互作用计算中，核子波函数被展开为单核子波函数的斯莱特行列式，多体薛定谔方程成为一个大型稀疏矩阵问题。所面临的挑战是达到数值收敛到量化的数值不确定性的物理观测值使用有限截断的无限维基空间。我们讨论的战略，构建和解决所产生的大型稀疏矩阵特征值问题，目前的多核计算机架构。这些策略中的几个已经在代码MFDn中实现，MFDn是一种用于从头计算核结构计算的混合MPI/OpenMP Fortran代码，可以扩展到100，000个核心或更多。最后，我们将总结12 C的一些最新结果，包括新出现的集体现象，例如使用SRG演化的手征N3 LO相互作用的旋转带结构。
In ab-initio Configuration Interaction calculations, the nuclear wavefunction is expanded in Slater determinants of single-nucleon wavefunctions and the many-body Schrodinger equation becomes a large sparse matrix problem. The challenge is to reach numerical convergence to within quantified numerical uncertainties for physical observables using finite truncations of the infinite-dimensional basis space. We discuss strategies for constructing and solving the resulting large sparse matrix eigenvalue problems on current multicore computer architectures. Several of these strategies have been implemented in the code MFDn, a hybrid MPI/OpenMP Fortran code for ab-initio nuclear structure calculations that can scale to 100,000 cores and more. Finally, we will conclude with some recent results for 12C including emerging collective phenomena such as rotational band structures using SRG evolved chiral N3LO interactions.