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A General Sparse Tensor Framework for Electronic Structure Theory
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DOI：10.1021/acs.jctc.6b00853.png)
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摘要
En 中文
Linear-scaling algorithms must be developed in order to extend the domain of applicability of electronic structure theory to molecules of any desired size. However, the increasing complexity of modern linear-scaling methods makes code development and maintenance a significant challenge. A major contributor to this difficulty is the lack of robust software abstractions for handling block-sparse tensor operations. We therefore report the development of a highly efficient symbolic block-sparse tensor library in order to provide access to high-level software constructs to treat such problems. Our implementation supports arbitrary multidimensional sparsity in all input and output tensors. We avoid cumbersome machine-generated code by implementing all functionality as a high-level symbolic C++ language library performance for linear-scaling sparse tensor contractions.
Keyword:
AB-INITIO
QUANTUM-CHEMISTRY
COUPLED-CLUSTER
WAVE-FUNCTIONS
BASIS-SETS
SCF METHOD
IMPLEMENTATION
APPROXIMATIONS
MOLECULES
INTEGRALS
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期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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引用论文
Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models一类从头算量子化学模型的高性能并行程序的合成.png)
PROCEEDINGS OF THE IEEE
PROCEEDINGS OF THE IEEEIF25.9
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