Author(s): Yu, VWZ; Campos, C; Dawson, W; Garcia, A; Havu, V; Hourahine, B; Huhn, WP; Jacquelin, M; Jia, W; Keceli, M; Laasner, R; Li, Y; Lin, L; Lu, J; Moussa, J; Roman, JE; Vazquez-Mayagoitia, A; Yang, C; Blum, V | Abstract: © 2020 Elsevier B.V. Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. Finally, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets. Program summary: Program title: ELSI Interface CPC Library link to program files: http://dx.doi.org/10.17632/473mbbznrs.1 Licensing provisions: BSD 3-clause Programming language: Fortran 2003, with interface to C/C++ External routines/libraries: BLACS, BLAS, BSEPACK (optional), EigenExa (optional), ELPA, FortJSON, LAPACK, libOMM, MPI, MAGMA (optional), MUMPS (optional), NTPoly, ParMETIS (optional), PETSc (optional), PEXSI, PT-SCOTCH (optional), ScaLAPACK, SLEPc (optional), SuperLU_DIST Nature of problem: Solving the electronic structure from given Hamiltonian and overlap matrices in electronic structure calculations. Solution method: ELSI provides a unified software interface to facilitate the use of various electronic structure solvers including cubic scaling dense eigensolvers, linear scaling density matrix methods, and other approaches.

中文翻译：

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ELSI – 电子结构求解器的开放基础设施

作者：于，大众汽车；坎波斯，C；道森，W；加西亚，A；哈武，V；Hourahine，B；胡恩，WP; 杰奎林，M；贾伟；克切利，M；拉斯纳，R；李，Y; 林，L；陆杰；穆萨，J；罗曼，JE；Vazquez-Mayagoitia, A; 杨，C；百隆，V | 摘要：© 2020 Elsevier BV 电子结构理论在分子和周期系统中的常规应用需要根据给定的哈密顿量计算电子密度，在非正交基组的情况下，还需要计算重叠矩阵。系统大小的范围可以从几个到数千个，或者在某些示例中为数百万个原子。不同的离散化方案（基集）和不同的系统几何形状（有限非周期性与无限周期性边界条件）产生具有不同结构的矩阵。电子结构基础设施 (ELSI) 项目提供了一个开源软件接口，以促进高性能求解器库的实现和优化使用，这些求解器库涵盖三次缩放特征求解器、基于线性缩放密度矩阵的算法以及其他介于两者之间的缩减缩放方法。在本文中，我们介绍了 ELSI 内部的最新改进和发展，主要涵盖 (1) 连接到接口的新求解器，(2) 适用于周期性和/或自旋极化系统并行计算的矩阵布局和通信，(3) 例程用于几何优化和分子动力学计算中的密度矩阵外推，以及 (4) 通用实用程序，例如并行矩阵 I/O 和 JSON 输出。ELSI 接口已集成到四个电子结构代码项目（DFTB+、DGDFT、FHI-aims、SIESTA)，使我们能够在平等的基础上严格地衡量求解器的性能。基于使用 Kohn-Sham 密度泛函理论和密度泛函紧束缚理论执行的一组系统的大规模基准测试的结果，我们确定了强烈影响求解器效率的因素，并提出了一个决策层，有助​​于求解器选择过程。最后，我们描述了一种逆向通信接口编码无矩阵迭代求解器策略，该策略适用于，例如，与平面波基组一起使用。程序摘要： 程序名称：ELSI 接口 CPC 库程序文件链接：http://dx.doi.org/10.17632/473mbbznrs.1 许可条款：BSD 3-clause 编程语言：Fortran 2003，具有 C/C++ 外部接口例程/库：BLACS、BLAS、BSEPACK（可选）、EigenExa（可选）、ELPA、FortJSON、LAPACK、libOMM、MPI、MAGMA（可选）、MUMPS（可选）、NTPoly、ParMETIS（可选）、PETSc（可选）、PEXSI、PT-SCOTCH（可选）、ScaLAPACK、SLEPc（可选），SuperLU_DIST 问题性质：在电子结构计算中从给定的哈密顿矩阵和重叠矩阵求解电子结构。求解方法：ELSI 提供了统一的软件界面，以方便使用各种电子结构求解器，包括三次缩放密集本征求解器、线性缩放密度矩阵方法和其他方法。在电子结构计算中从给定的哈密顿量和重叠矩阵求解电子结构。求解方法：ELSI 提供了统一的软件界面，以方便使用各种电子结构求解器，包括三次缩放密集本征求解器、线性缩放密度矩阵方法和其他方法。在电子结构计算中从给定的哈密顿量和重叠矩阵求解电子结构。求解方法：ELSI 提供了统一的软件界面，以方便使用各种电子结构求解器，包括三次缩放密集本征求解器、线性缩放密度矩阵方法和其他方法。