遗传算法结合第一性原理方法对团簇结构的研究
详细信息 查看官网全文
- 英文论文题名：Combine Genetic algorithm with Density Functional Theory calculations to study the structures of clusters
- 论文作者：吴雪 ; 黄晓明 ; 梁晓庆 ; 赛琳伟 ; 梁洪 ; 赵纪军
- 英文论文作者：Xue Wu ; Xiaoming Huang ; Xiaoqing Liang ; Linwei Sai ; Liang Hong ; Jijun Zhao ; Key Laboratory of Materials Modification by Laser ; Ion and Electron Beams ; Dalian University of Technology ; Department of Mathematics and Physics ; Hohai University
- 年：2016
- 作者机构：大连理工大学三束改性重点实验室;河海大学数理部;
- 论文关键词：团簇 ; 遗传算法 ; 第一性原理
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：O641.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：218k
- 原文格式：D
- 会议级别：全国
摘要
我们运用赵纪军教授自主发展的遗传算法结合第一性原理的方法(GA-DFT)搜索团簇的基态结构。近年来我们进一步改良遗传操作,将遗传算法结合VASP或Dmol~3并成功应用于多种键型的团簇体系,目前为止,GA-DFT已经搜索到多种团簇,例如纯金属团簇(Ga,Na和Ca)、金属氧化物团簇((WO_3)_n)、合金团簇(Au-Ag和Pt-Sn)、金属掺杂硅团簇(Na-Si,V_xSi_(12)~-(n=1~3)和V_3Si_n~-(n=3~14))和三层核壳二十面体套娃团簇(A@B_(12)@A_(20)(A=Sn,Pb;B=Mg,Zn,Cd,Mn))。
We combine genetic algorithm with ab-initio density functional theory calculations(GA-DFT) to search the ground-states of clusters. GA-DFT is a method that developed autonomously by the professor Zhao.. And yet Genetic algorithm(GA) is an effective way to search the ground-states of clusters. Recent years, we further improvement genetic operation which combined GA with VASP or Dmol~3 applied in clusters system with a variety of bonding type successfully. Until now, different kinds of clusters can be obtained by the GA-DFT method, such as pure metal clusters(Ga, Na and Ca), metal oxide clusters((WO_3)_n), alloy clusters(Au-Ag and Pt-Sn), metal doped silicon clusters(Na-Si, V_xSi_(12)~-(n = 1~3) and V_3Si_n~-(n = 3~14)) and three-shell icosahedral matryoshka clusters(A@B_(12)@A_(20)(A = Sn, Pb; B = Mg, Zn, Cd, Mn)).
We combine genetic algorithm with ab-initio density functional theory calculations(GA-DFT) to search the ground-states of clusters. GA-DFT is a method that developed autonomously by the professor Zhao.. And yet Genetic algorithm(GA) is an effective way to search the ground-states of clusters. Recent years, we further improvement genetic operation which combined GA with VASP or Dmol~3 applied in clusters system with a variety of bonding type successfully. Until now, different kinds of clusters can be obtained by the GA-DFT method, such as pure metal clusters(Ga, Na and Ca), metal oxide clusters((WO_3)_n), alloy clusters(Au-Ag and Pt-Sn), metal doped silicon clusters(Na-Si, V_xSi_(12)~-(n = 1~3) and V_3Si_n~-(n = 3~14)) and three-shell icosahedral matryoshka clusters(A@B_(12)@A_(20)(A = Sn, Pb; B = Mg, Zn, Cd, Mn)).
引文
[1]Huang,X.;Xu,H.;Lu,S.;Su,Y.;King RB.;Zhao,J.Nanoscale.2014,6:14617.
[2]Huang,X.;Zhao,J.;Su,Y.;Chen,Z.;King RB.Sci.Rep.2014,4:6915.
[3]Sai,L.;Zhao,J.;Huang,X.;Wang,J.J.Nanosci.Nanotechno.2012,12:132.
[4]Huang,X.;Sai,L.;Jiang,X.;Zhao,J.Eur.Phys.J.D.2013,67:43.
[5]Huang,X.;Su,Y.;Sai,L.;Zhao,J.;Kumar V.J.Clust.Sci.2015,26:389.
[6]Sai,L.;Tang,L.;Huang,X.;Chen,G.;Zhao,J.Chem.Phys.Lett.2012,544:7.
[7]Sai,L.;Tang,L.;Zhao,J.;Wang,J.J.Chem.Phys.2011,135:184305.
[8]Huang,X.;Lu,S.;Liang,X.;Su,Y.;Sai,L.;Zhang,Z.;Zhao,J.J.Phys.Chem.C.2015,119:10987.
[9]Liang,L.;Wang,H.;Cheng,J.;Huang,X.;Sai,L.;Zhao,J.Comput.Theor.Chem.2012,993:36.
[2]Huang,X.;Zhao,J.;Su,Y.;Chen,Z.;King RB.Sci.Rep.2014,4:6915.
[3]Sai,L.;Zhao,J.;Huang,X.;Wang,J.J.Nanosci.Nanotechno.2012,12:132.
[4]Huang,X.;Sai,L.;Jiang,X.;Zhao,J.Eur.Phys.J.D.2013,67:43.
[5]Huang,X.;Su,Y.;Sai,L.;Zhao,J.;Kumar V.J.Clust.Sci.2015,26:389.
[6]Sai,L.;Tang,L.;Huang,X.;Chen,G.;Zhao,J.Chem.Phys.Lett.2012,544:7.
[7]Sai,L.;Tang,L.;Zhao,J.;Wang,J.J.Chem.Phys.2011,135:184305.
[8]Huang,X.;Lu,S.;Liang,X.;Su,Y.;Sai,L.;Zhang,Z.;Zhao,J.J.Phys.Chem.C.2015,119:10987.
[9]Liang,L.;Wang,H.;Cheng,J.;Huang,X.;Sai,L.;Zhao,J.Comput.Theor.Chem.2012,993:36.