Developments of Ewald 2D methods and the intrinsic connections

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户:gqkhao
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  Although it is well known that Ewald2D summation is the choice for simulating 3D system with 2D periodicity,development of an efficient algorithm for Ewald2D summation lays far behind that of Ewald3D type algorithms(such as PME).The first successful algorithm with enough accuracy and reduced computation cost is developed in 1999 by Yeh and Berkowitz,in which they used a dipole term to explain the surface effect.Based on this,Arnold and co-workers in 2002 invented the Ewald ELC method to do the same work but more accurately,in which the excess electrostatic layers affections are excluded.To some extent,both methods generate the similar results with the original and exact Ewald 2D method.Here,we try to explain the intrinsic connections between different methods mathematically,and naturally give another method with precise error bounds and extensive application.The calculations of a ionic crystal model and simplified BTB molecule model will be presented.
其他文献
  水溶液中Cu-Cl的络合在核和热能发电站的热化学Cu-Cl循环制氢[1]中,地球化学过程,如金属运输在地壳和地幔,与矿床的形成等过程中起着重要的作用。前人[2-3]通过实验推断
会议
  Electron transfer at the donor-acceptor heterojunctions is critical in the process of the energy conversion in organic solar cells.We theoretically investig
会议
  Recently,the field of small-molecule-based OPV cells has seen a major thrust towards development of new materials with tunable structures and facile synthes
会议
气候变化对陆地生态系统的影响及反馈是全球变化研究的重要内容和热点,干旱与半干旱区是全球气候变化的敏感区域。本文以内蒙古干旱与半干旱区为例,利用1982-2011年的NDVI数据
  运用分子动力学(MD)方法和COMPASS力场,模拟计算典型硝胺类炸药环三亚甲基三硝胺(RDX)及其石蜡复合物的空位缺陷形成能,并比较它们的感度特性。构建RDX(2×2×3)超晶胞 [
会议
弄岗穗鹛2008年被确认为鸟类的一个新种后,有关其繁殖前后的家域及栖息地选择还未进行过研究。2012年3~4月,6-7月,在广西弄岗国家级自然保护区,利用无线电遥测技术,对弄岗穗鹛繁殖
  In the search for molecular materials,DNA molecules have become an intensively studied topic in the past and recent years.The most important molecular chara
会议
  用量子分子动力学(SCC-DFTB[1,2])方法和CP2K程序[3],对典型炸药环四亚甲基四硝胺β-HMX(2×2×2)[100]晶面(体系Ⅰ)和以聚乙二醇(PEG)分子链覆盖该晶面形成高聚物粘结炸
会议
英语是一门语言类学科,高中生在学习过程中离不开交流和互动,这是语言学习的基本特征,也是提高他们英语水平的关键.在高中英语课程教学中运用互动教学模式,具有丰富课堂教学
期刊
钴酸锂是当前应用最为广泛的锂离子电池正极材料。但是这种材料价格昂贵、资源匮乏,迫切需要寻找它的替代品。而现阶段研究较多的正极材料主要有尖晶石型锰酸锂和层状结构的镍酸锂。但是锰酸锂由于容量不高以及在循环过程中容量易于衰减,镍酸锂难以合成具有一定化学计量比的物质,从而制约了它们的发展。而钴镍酸锂兼具钴酸锂和镍酸锂的优点:充放电容量相对较高、循环稳定性相对较好。然而钴镍酸锂在循环时容量衰减的较快限制了其