Numerical oscillation of the total energy can be observed when the Kohn-Sham equation is solved by real-space methods to simulate the translational move of an electronic system.Effectively remove or reduce the unphysi...Numerical oscillation of the total energy can be observed when the Kohn-Sham equation is solved by real-space methods to simulate the translational move of an electronic system.Effectively remove or reduce the unphysical oscillation is crucial not only for the optimization of the geometry of the electronic structure,but also for the study of molecular dynamics.In this paper,we study such unphysical oscillation based on the numerical framework in[G.Bao,G.H.Hu,and D.Liu,An h-adaptive fi-nite element solver for the calculations of the electronic structures,Journal of Computational Physics,Volume 231,Issue 14,Pages 4967-4979,2012],and deliver some numerical methods to constrain such unphysical effect for both pseudopotential and all-electron calculations,including a stabilized cubature strategy for Hamiltonian operator,and an a posteriori error estimator of the finite element methods for Kohn-Sham equation.The numerical results demonstrate the effectiveness of our method on restraining unphysical oscillation of the total energies.展开更多
目的作为一本新创的英文期刊,Journal of Translational Neuroscience杂志需要尽快提升其学术水平,扩大其社会影响力,以期能迅速在国际专业学术期刊界占有一席之地,通过约稿获得高质量的学术论文就显得至关重要。方法笔者从找准期刊学...目的作为一本新创的英文期刊,Journal of Translational Neuroscience杂志需要尽快提升其学术水平,扩大其社会影响力,以期能迅速在国际专业学术期刊界占有一席之地,通过约稿获得高质量的学术论文就显得至关重要。方法笔者从找准期刊学术定位、采取灵活多样的约稿方式、分析解决约稿过程中可能存在的问题以及如何做好约稿后续服务工作等几个方面入手,初浅分析探讨了关于期刊约稿的方式方法。结果通过期刊定位准确锁定目标作者群,依托自身优势资源,参与学术会议,通过编委约稿以及提供优质的后续服务等方法获得稳定的高质量作者群,从而获得持续的优秀稿源。结论拥有持续的高质量稿件是促使期刊进入良性循环的重要保障,通过约稿可以解决新创办的期刊无稿可用和缺少优秀稿件的难题,推动期刊走出困境,渐入正轨。展开更多
基金Thework ofG.Baowas supported in part by the NSF grantsDMS-0968360,DMS-1211292the ONR grant N00014-12-1-0319+3 种基金a Key Project of the Major Research Plan of NSFC(No.91130004)a special research grant from Zhejiang UniversityThe research of G.H.Hu was supported in part by MYRG2014-00111-FST and MRG/016/HGH/2013/FST from University of Macao,085/2012/A3 from FDCT of Macao S.A.R.,and National Nat-ural Science Foundation of China(Grant No.11401608)The research of D.Liu was supported by NSF grants DMS-0968360 and NSF-DMS 1418959.
文摘Numerical oscillation of the total energy can be observed when the Kohn-Sham equation is solved by real-space methods to simulate the translational move of an electronic system.Effectively remove or reduce the unphysical oscillation is crucial not only for the optimization of the geometry of the electronic structure,but also for the study of molecular dynamics.In this paper,we study such unphysical oscillation based on the numerical framework in[G.Bao,G.H.Hu,and D.Liu,An h-adaptive fi-nite element solver for the calculations of the electronic structures,Journal of Computational Physics,Volume 231,Issue 14,Pages 4967-4979,2012],and deliver some numerical methods to constrain such unphysical effect for both pseudopotential and all-electron calculations,including a stabilized cubature strategy for Hamiltonian operator,and an a posteriori error estimator of the finite element methods for Kohn-Sham equation.The numerical results demonstrate the effectiveness of our method on restraining unphysical oscillation of the total energies.
文摘目的作为一本新创的英文期刊,Journal of Translational Neuroscience杂志需要尽快提升其学术水平,扩大其社会影响力,以期能迅速在国际专业学术期刊界占有一席之地,通过约稿获得高质量的学术论文就显得至关重要。方法笔者从找准期刊学术定位、采取灵活多样的约稿方式、分析解决约稿过程中可能存在的问题以及如何做好约稿后续服务工作等几个方面入手,初浅分析探讨了关于期刊约稿的方式方法。结果通过期刊定位准确锁定目标作者群,依托自身优势资源,参与学术会议,通过编委约稿以及提供优质的后续服务等方法获得稳定的高质量作者群,从而获得持续的优秀稿源。结论拥有持续的高质量稿件是促使期刊进入良性循环的重要保障,通过约稿可以解决新创办的期刊无稿可用和缺少优秀稿件的难题,推动期刊走出困境,渐入正轨。
