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第一性原理计算软件包ABACUS中格点积分的优化 被引量:1
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作者 沈瑜 李会民 刘晓辉 《科研信息化技术与应用》 2015年第5期12-21,共10页
ABACUS是中国科学技术大学中国科学院量子信息重点实验室自主研发的新型基于密度泛函和数值原子轨道基组的第一性原理计算软件包,在该软件中需要使用格点积分来计算局域势和电子密度,这两部分的计算是程序运行中主要耗时的部分。我们采... ABACUS是中国科学技术大学中国科学院量子信息重点实验室自主研发的新型基于密度泛函和数值原子轨道基组的第一性原理计算软件包,在该软件中需要使用格点积分来计算局域势和电子密度,这两部分的计算是程序运行中主要耗时的部分。我们采用了内存池和高性能数学库对这两部分进行了优化,最终使得程序对内存带宽和CPU高级矢量扩展的利用率有了大幅提高,实际计算速度得到了有效的提高。经过实测,在200个Ti原子的算例中,这两部分的速度分别提高到原来的4.2倍和6.4倍,整体速度提高到原来的2.8倍。 展开更多
关键词 优化 第一性原理 格点积分 内存带宽 高级矢量扩展
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第一性原理计算软件包在GPU集群上的加速
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作者 赵慰 赵永华 +1 位作者 刘晓辉 何力新 《计算机科学与探索》 CSCD 2014年第8期897-905,共9页
第一性原理计算软件在密度泛函理论的发展中起着重要作用。相比平面波方法,局域轨道法更适合处理大规模多体问题。随着问题规模的不断增大和计算机计算能力的提升,软件的并行加速成为一个重要课题,MPI(message passing interface)结合GP... 第一性原理计算软件在密度泛函理论的发展中起着重要作用。相比平面波方法,局域轨道法更适合处理大规模多体问题。随着问题规模的不断增大和计算机计算能力的提升,软件的并行加速成为一个重要课题,MPI(message passing interface)结合GPU(graphic processing unit)实现的异构并行是一个新的解决方案。基于局域轨道法的第一性原理计算软件MESIA(massive electronic simulation based on systematically improvable atomic bases)经过MPI+OpenMP+CUDA三级并行,单GPU取得了约15倍的加速比,同时表现出了良好的可扩展性。测试结果同时验证了使用GPU计算可以保证计算精度。 展开更多
关键词 统一计算架构(CUDA) 格点积分 第一性原理 局域轨道法
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Numerical Simulation of Antennae by Discrete Exterior Calculus 被引量:1
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作者 XIE Zheng YE Zheng MA Yu-Jie 《Communications in Theoretical Physics》 SCIE CAS CSCD 2009年第12期1067-1070,共4页
Numerical simulation of antennae is a topic in computational electromagnetism,which is concerned withthe numerical study of Maxwell equations.By discrete exterior calculus and the lattice gauge theory with coefficient... Numerical simulation of antennae is a topic in computational electromagnetism,which is concerned withthe numerical study of Maxwell equations.By discrete exterior calculus and the lattice gauge theory with coefficient R,we obtain the Bianchi identity on prism lattice.By defining an inner product of discrete differential forms,we derivethe source equation and continuity equation.Those equations compose the discrete Maxwell equations in vacuum caseon discrete manifold,which are implemented on Java development platform to simulate the Gaussian pulse radiation onantennaes. 展开更多
关键词 discrete exterior calculus discrete variation Maxwell equations lattice gauge theory ANTENNAE
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Endpoint Estimates for Generalized Multilinear Fractional Integrals on the Non-homogeneous Metric Spaces
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作者 Jiecheng CHEN Xiaoli CHEN Fangting JIN 《Chinese Annals of Mathematics,Series B》 SCIE CSCD 2018年第4期721-738,共18页
In this paper, some endpoint estimates for the generalized multilinear fractional integrals Ia,m on the non-homogeneous metric spaces are established.
关键词 Generalized multilinear fractional integrals Lipschitz space RBMO s-pace Morrey space Non-homogeneous metric space
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A fast mapping method to evaluate immersed boundary hydrodynamic forces
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作者 Shi-Jun Li Jun-Hua Pan Ming-Jiu Ni 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2022年第8期49-57,共9页
Immersed boundary method is a crucial method to deal with particle suspension flow.Particle shapes involved in such flow are usually simple geometry,such as sphere and ellipsoid,which can be conveniently represented b... Immersed boundary method is a crucial method to deal with particle suspension flow.Particle shapes involved in such flow are usually simple geometry,such as sphere and ellipsoid,which can be conveniently represented by the triangular surface grid.When the number of particles and resolution of the surface grid increase,calculating the hydrodynamic force on the particle surface through integration can be time-consuming.Hence,the present paper establishes a fast mapping method to evaluate immersed boundary hydrodynamic force.Firstly,the particle surface grid is generated by an initial triangular element grid.Subsequently,the initial surface grid is refined by bisection refinement to the desired resolution.The final step is to find the triangular element index on the particle triangular surface grid,which contains the projective point.Test cases show that the present mapping algorithm has good accuracy and efficiency for calculating hydrodynamic forces of particles. 展开更多
关键词 Hydrodynamic force Immersed boundary method Particle suspensions Mapping algorithm
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