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中国科学院力学研究所机构知识库
Knowledge Management System of Institue of Mechanics, CAS
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Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
期刊论文
FRONTIERS IN CHEMISTRY, 2020, 卷号: 8, 页码: 590047
Authors:
Cao PY(曹沛宇)
;
Fang J
;
Gao XY
;
Tian FY
;
Song HF
Adobe PDF(1650Kb)
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Submit date:2021/02/09
first principles
Korringa-Kohn-Rostoker (KKR)
multiple scattering theory (MST)
full potential
elastic constants
两种分子模拟方法(MD和MST)优缺点和应用的讨论
会议论文
中国力学大会-2015, 中国上海, 2015-08-16
Authors:
白以龙
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Submit date:2016/08/16
分子模拟方法
统计热力学
实验观测
Md
Mst
新机理
有限元法
准静态
分子统计热力学(MST)计算软件的开发
期刊论文
科研信息化技术与应用/e-Science Technology & Application, 2012, 卷号: 3, 期号: 1, 页码: 15-23
Authors:
肖攀
;
杨荣
;
王军
;
柯孚久
;
白以龙
Adobe PDF(2433Kb)
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Submit date:2013/01/16
分子统计热力学方法(Mst)
分子模拟并行计算软件
微纳米尺度力学
Helmholtz自由能
SIZE EFFECTS AT NANO-SCALE: GOVERNING MECHANISM AND EFFICIENT SIMULATIONS
会议论文
3rd International Conference on Heterogeneous Material Mechanics (ICHMM 2011), Shanghai, PEOPLES R CHINA, MAY 22-26, 2011
Authors:
Bai YL(白以龙)
;
Yang R(杨荣)
;
Xiao P(肖攀)
;
Tang YZ(唐溢哲)
;
Bai, YL (reprint author), Chinese Acad Sci, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
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Submit date:2012/04/01
Size Effect
Nano-scale
Intermolecular Potential
Mst/cst
Efficient Simulation