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检索条件"主题词=linear scaling algorithms"
3 条 记 录,以下是1-10 订阅
GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems
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JOURNAL OF MOLECULAR MODELING 2020年 第11期26卷 313-313页
作者: Maia, Julio Daniel Carvalho dos Anjos Formiga Cabral, Lucidio Rocha, Gerd Bruno Univ Fed Paraiba Ctr Informat BR-58055000 Joao Pessoa PB Brazil Univ Illinois Beckman Inst Theoret & Computat Biophys Grp Urbana IL 61801 USA Univ Fed Paraiba Dept Quim CCEN Caixa Postal 5093 BR-58051970 Joao Pessoa PB Brazil
Purification of the density matrix methods should be employed when dealing with complex chemical systems containing many atoms. The running times for these methods scale linearly with the number of atoms if we conside... 详细信息
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A SCALABLE O(N) ALGORITHM FOR LARGE-SCALE PARALLEL FIRST-PRINCIPLES MOLECULAR DYNAMICS SIMULATIONS
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SIAM JOURNAL ON SCIENTIFIC COMPUTING 2014年 第4期36卷 C353-C375页
作者: Osei-Kuffuor, Daniel Fattebert, Jean-Luc Lawrence Livermore Natl Lab Ctr Appl Sci Comp Livermore CA 94551 USA
Traditional algorithms for first-principles molecular dynamics (FPMD) simulations only gain a modest capability increase from current petascale computers, due to their O(N-3) complexity and their heavy use of global c... 详细信息
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linear scaling electronic structure calculations with numerical atomic basis set
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INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY 2010年 第4期29卷 665-691页
作者: Shang, Honghui Xiang, Hongjun Li, Zhenyu Yang, Jinlong Univ Sci & Technol China Hefei Natl Lab Phys Sci Microscale Hefei 230026 Peoples R China Fudan Univ Key Lab Computat Phys Sci Minist Educ Shanghai 200433 Peoples R China Fudan Univ Dept Phys Shanghai 200433 Peoples R China
We discuss in this review recent progress, especially by our group, on linear scaling algorithms for electronic structure calculations with numerical atomic basis sets. The principles of the construction of numerical ... 详细信息
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