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Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations 期刊论文
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2011, 卷号: 8, 期号: 12, 页码: 2423-2428
作者:  Li, Zhe;  Chen, Xiang-Rong;  Lan, Jun-Qing;  Bai, Yu-Lin
收藏  |  浏览/下载：102/0  |  提交时间：2021/02/02
Pseudopotential Density-Functional Theory  Langevin Molecular Dynamics Annealing Technique  Time-Dependent Local Density-Functional Formalism  Silicon Cluster  
Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations 期刊论文
Physical Review B, 2008, 卷号: 78, 期号: 23
作者:  X. Zhang;  C. Y. Wang;  G. Lu
Adobe PDF(380Kb)  |  收藏  |  浏览/下载：87/0  |  提交时间：2012/04/13
Aluminium  Density Functional Theory  Electronic Density Of States  Fermi Level  Pseudopotential Methods  Energy-density Functionals  Wave Basis-set  Molecular-dynamics  Metals  Systems  
First-principles calculations for structures and absorption optical spectra of sulfur cluster S-7 期刊论文
PHYSICA B-CONDENSED MATTER, 2004, 卷号: 351, 期号: 1-2, 页码: 197-203
作者:  Chen, XR;  Cheng, Y;  Zhou, XL;  Bai, YL;  Zhu, J
收藏  |  浏览/下载：115/0  |  提交时间：2021/02/02
Pseudopotential density-functional theory  Langevin molecular dynamics  annealing technique  sulfur clusters  
First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7) 期刊论文
Physica B-Condensed Matter, 2004, 卷号: 351, 期号: 1-2, 页码: 197-203
作者:  X. R. Chen;  Y. Cheng;  X. L. Zhou;  Y. L. Bai;  J. Zhu
收藏  |  浏览/下载：78/0  |  提交时间：2012/04/14
Pseudopotential Density-functional Theory  Langevin Molecular Dynamics  Annealing Technique  Sulfur Clusters  Langevin Molecular-dynamics  Ab-initio  Electronic-structure  Liquid  Sulfur  Ci Method  Silicon  Pseudopotentials  Cycloheptasulfur  Spectroscopy