{"title":"液体化学反应中的非马尔可夫传递张量法","authors":"Huan Yang","doi":"10.4208/JAMS.050416.081916A","DOIUrl":null,"url":null,"abstract":"In this paper, the non-Markovian transfer tensor method (TTM) suggested by Cao’s group was utilized in a real chemical reaction in liquids from a classical point of view. From the results of this numerical simulation, dramatic enhancement in speed of calculations and decrease in computational cost are shown by applying TTM method. It is wise to be used in complex systems with lots of degrees, such as the process of protein folding or in treating propagations with mountains of data. For some specific quantities we are interested in, how to find a map from complex systems to simple ones and from huge freedoms to a few ones, such as just to one freedom in this paper, it remains something for us to do in the future. PACS: 02.50.Cw, 34.10.+x","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"25 1","pages":"155-162"},"PeriodicalIF":0.0000,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Non-Markovian transfer tensor method used in a chemical reaction in liquids\",\"authors\":\"Huan Yang\",\"doi\":\"10.4208/JAMS.050416.081916A\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this paper, the non-Markovian transfer tensor method (TTM) suggested by Cao’s group was utilized in a real chemical reaction in liquids from a classical point of view. From the results of this numerical simulation, dramatic enhancement in speed of calculations and decrease in computational cost are shown by applying TTM method. It is wise to be used in complex systems with lots of degrees, such as the process of protein folding or in treating propagations with mountains of data. For some specific quantities we are interested in, how to find a map from complex systems to simple ones and from huge freedoms to a few ones, such as just to one freedom in this paper, it remains something for us to do in the future. PACS: 02.50.Cw, 34.10.+x\",\"PeriodicalId\":15131,\"journal\":{\"name\":\"Journal of Atomic and Molecular Sciences\",\"volume\":\"25 1\",\"pages\":\"155-162\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2016-11-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Atomic and Molecular Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.4208/JAMS.050416.081916A\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Atomic and Molecular Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4208/JAMS.050416.081916A","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
本文从经典的角度，将Cao等提出的非马尔可夫传递张量法(TTM)应用于实际的液体化学反应。数值模拟结果表明，采用TTM方法可以显著提高计算速度，降低计算成本。明智的做法是将其用于具有许多程度的复杂系统，例如蛋白质折叠过程或处理具有大量数据的传播。对于一些我们感兴趣的具体量，如何找到从复杂系统到简单系统，从大自由度到少数自由度的映射，比如本文中只有一个自由度的映射，这仍然是我们未来要做的事情。pac: 02.50。连续波,34.10 + x
Non-Markovian transfer tensor method used in a chemical reaction in liquids
In this paper, the non-Markovian transfer tensor method (TTM) suggested by Cao’s group was utilized in a real chemical reaction in liquids from a classical point of view. From the results of this numerical simulation, dramatic enhancement in speed of calculations and decrease in computational cost are shown by applying TTM method. It is wise to be used in complex systems with lots of degrees, such as the process of protein folding or in treating propagations with mountains of data. For some specific quantities we are interested in, how to find a map from complex systems to simple ones and from huge freedoms to a few ones, such as just to one freedom in this paper, it remains something for us to do in the future. PACS: 02.50.Cw, 34.10.+x
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