The Development of Charge Analysis system by an integration of GA and MEM.

GA和MEM集成的电荷分析系统的开发。

• 批准号: 15360006
• 负责人: SAKATA Makoto
• 金额: $ 9.6万
• 依托单位: Nagoya University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2003
• 资助国家: 日本
• 起止时间: 2003 至 2005
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15360006/
• 关键词: Genetic Algorithm; Schema; adaptive solution; Powder Structural Analysis; Maximum Entropy Method; Difference MEM; Ab initio Analysis; Charge Density; 遺伝的アルゴリズム(GA); 並列計算機; X線回折; 格子定数決定; 構造決定; 放射光X線; 20自由度; 電荷移動錯体; 粉末X線構造解析; マキシマムエントロピー法 /

Genetic algorithm (GA) is used in search and optimization of many parameters in genotype, such as finding the maximum of a function over some domain space. GA is inspired by John Holland's theory for adaptation. In GA optimization, the schema theorems provide probabilistic solutions, which is appropriate for adaptation.In an X-ray structural analysis, probabilistic solutions have basically no usefulness. We have to determine an optimum solution in the present study rather than probabilistic solutions. Thus, probabilistic solutions must progress to the optimum solution. At first, we expected that the Maximum Entropy Method (MEM) show abilities in the evolution from probabilistic to optimum solution, which is very difficult process. In the present research, it is found that difference-MEM (DMEM) has great abilities for such process.The DMEM is useful for various situations of analysis process. The two main processes are described as follows. One is the DMEM charge density based on full structure model. The other is the DMEM charge density based on a structure model, in which a few atoms are intentionally omitted. In both cases, the DMEM charge density is much more useful than the ordinary MEM charge density for the present purposes. The reason is very clear. The DMEM can easily reveal the weak charge density. The utilization of DMEM with the combination of GA would be the main achievement of present study. It provides the possibilities for precise structural analysis of the larger molecular materials, such as pharmaceutical compounds.

遗传算法（GA）用于搜索和优化基因型中的许多参数，例如在某个域空间上寻找函数的最大值。GA的灵感来自约翰·霍兰德的适应理论。在遗传算法优化中，模式定理提供了适合自适应的概率解。在x射线结构分析中，概率解基本上没有用处。在目前的研究中，我们必须确定一个最佳的解决方案，而不是概率的解决方案。因此，概率解必须向最优解发展。首先，我们期望最大熵法（MEM）在从概率到最优解的演化过程中表现出能力，这是一个非常困难的过程。在目前的研究中，我们发现差分- mem （DMEM）在这一过程中具有很强的能力。DMEM适用于分析过程的各种情况。两个主要过程描述如下。一种是基于全结构模型的DMEM电荷密度。另一种是基于结构模型的DMEM电荷密度，其中有意省略了几个原子。在这两种情况下，DMEM电荷密度比普通MEM电荷密度更有用。原因很清楚。DMEM可以很容易地显示弱电荷密度。DMEM与遗传算法的结合将是本研究的主要成果。它为大分子材料（如药物化合物）的精确结构分析提供了可能性。

项目成果

Phase relationships of crystalline polymorphs of mesogenic 4-cyano-4^1-heptyloxybiphenyl (70CB) and 4-cyano-4^1-octyloxybiphenyl (80CB)

介晶4-氰基-4^1-庚氧基联苯(70CB)和4-氰基-4^1-辛氧基联苯(80CB)晶体多晶型物的相关系

• 发表时间: 2005
• 期刊: Bull.Chem.Soc.Jpn 78
• 作者: Hori;K;Iwai;Y;Yano;M;Tominaga;Y;Orihara-Furukawa;R;Nishibori;E;Takata;M;Sakata;M;Kato,K
• 通讯作者: Kato,K

Shimotani, H., Iwasa, Y., Shinohara, H., Nishibori, R, Sakata, M., others: "Quantum chemical study on the configurations of encapsulated metal ions and the molecular vibration modes in endohedral dimetallofullerene La-2@C-80"JOURNAL OF THE AMERICAN CHEMIC

Shimotani, H.、Iwasa, Y.、Shinohara, H.、Nishibori, R、Sakata, M.等：“内嵌二金属富勒烯 La-2@C 中封装金属离子构型和分子振动模式的量子化学研究

MEM Charge Density Analysis of Orbital-Ordering of Nd_<0.35>Sr_<0.65>MnO_3

Nd_<0.35>Sr_<0.65>MnO_3轨道有序性的MEM电荷密度分析

• 发表时间: 2005
• 期刊: Journal of the Physical Society of Japan 74
• 作者: M.Ikuta;A.Yabushita;F.S.Rondonuwu;J.Akahane;Y.Koyama;T.Kobayashi;K.Kato;E.Nishibori;S.Hosoi;M.Bartel;T.Sonehara;S.Kohara;M.Itoi;Y.Taguchi;K.Hirata;Y.Horibe;T.Sasaki;K.Kato
• 通讯作者: K.Kato

A study of structures and order parameters in antiferroelectric PbHfO3 by synchrotron radiation

同步辐射研究反铁电PbHfO3的结构和有序参数

• 发表时间: 2005
• 期刊: J.Phys.Soc.Jpn., 74
• 作者: Fujishita;H;Ishikawa;Y;Ogawaguchi;A;Kato;K;Nishibori;E;Takata;M;Sakata,M
• 通讯作者: Sakata,M

Conducting and magnetic properties of 1-ethyl-3-methylimidazolium (EMI) salts containing paramagnetic irons : Liquids [EMI](MCl_4)-Cl-III] (M=Fe and Fe_<0.5>Ga_<0.5>) and solid [EMI]_2[(FeCl_4)-Cl-II]

含有顺磁性铁的 1-乙基-3-甲基咪唑鎓 (EMI) 盐的导电和磁性：液体 [EMI](MCl_4)-Cl-III] (M=Fe 和 Fe_<0.5>Ga_<0.5>) 和固体 [EMI]

• 发表时间: 2005
• 期刊: Bull.Chem.Soc.Jpn. 78
• 作者: Yoshida;Y.;Otsuka;A.;Saito;G.;Natsume;S.;Nishibori;E.;Takata;M.;Sakata;M.;Takahashi;M.;Yoko;T.
• 通讯作者: T.