{"title":"延伸法并行化效率及其在尿素晶体NLO设计中的应用","authors":"K. Naka, F. Gu, Y. Aoki, S. Ohnishi","doi":"10.1163/157404007782913363","DOIUrl":null,"url":null,"abstract":"The elongation method designed for calculating the electronic structures of aperiodic polymers has been investigated in parallelization efficiency. The elongation finite-field method for determining (hypper)polarizabilities has been successfully applied to the three-dimensional urea crystal and its derivatives. It is shown that the elongation-FF method is suitable to large-scale calculations with parallelization and a powerful tool for nonlinear optical material designing.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"64 1","pages":"231-241"},"PeriodicalIF":0.0000,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"Parallelization Efficiency of the Elongation Method and its Application to NLO Design for Urea Crystal\",\"authors\":\"K. Naka, F. Gu, Y. Aoki, S. Ohnishi\",\"doi\":\"10.1163/157404007782913363\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The elongation method designed for calculating the electronic structures of aperiodic polymers has been investigated in parallelization efficiency. The elongation finite-field method for determining (hypper)polarizabilities has been successfully applied to the three-dimensional urea crystal and its derivatives. It is shown that the elongation-FF method is suitable to large-scale calculations with parallelization and a powerful tool for nonlinear optical material designing.\",\"PeriodicalId\":101169,\"journal\":{\"name\":\"Soft Computing Letters\",\"volume\":\"64 1\",\"pages\":\"231-241\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2007-11-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Soft Computing Letters\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1163/157404007782913363\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Soft Computing Letters","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1163/157404007782913363","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Parallelization Efficiency of the Elongation Method and its Application to NLO Design for Urea Crystal
The elongation method designed for calculating the electronic structures of aperiodic polymers has been investigated in parallelization efficiency. The elongation finite-field method for determining (hypper)polarizabilities has been successfully applied to the three-dimensional urea crystal and its derivatives. It is shown that the elongation-FF method is suitable to large-scale calculations with parallelization and a powerful tool for nonlinear optical material designing.
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