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3.320材料的原子计算机模型（SMA 5107）（麻省理工学院）
3.320 Atomistic Computer Modeling of Materials (SMA 5107) (MIT) |
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| 课程网址: |
http://ocw.mit.edu/courses/materials-science-and-engineering/3-32...
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| 主讲教师: |
Prof. Gerbrand Ceder; Prof. Nicola Marzari
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| 开课单位: |
麻省理工学院
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| 开课时间: |
2005-01-01
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| 课程语种: |
英语
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| 中文简介: |
本课程使用原子计算机模拟的理论和应用来建模，理解和预测真实材料的属性。具体主题包括：从经典势能到第一原理方法的能量模型;密度泛函理论和总能量赝势方法;定量预测的误差和准确性：热力学集合，蒙特卡罗采样和分子动力学模拟;自由能和相变;波动和运输特性;和粗粒度方法和中尺度模型。该课程采用从先进材料的工业应用到纳米技术的案例研究。几个实验室将为学生提供模拟经典力场，电子结构方法，分子动力学和蒙特卡罗的直接经验。本课程还作为新加坡 - 麻省理工学院联盟（SMA）课程的一部分进行教学，课程编号为SMA 5107（材料原子计算机模拟）。致谢本课程的支持来自国家科学基金会的材料研究部（资助DMR-0304019）和新加坡 - 麻省理工学院联盟。
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| 课程简介: |
This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and transport properties; and coarse-graining approaches and mesoscale models. The course employs case studies from industrial applications of advanced materials to nanotechnology. Several laboratories will give students direct experience with simulations of classical force fields, electronic-structure approaches, molecular dynamics, and Monte Carlo. This course was also taught as part of the Singapore-MIT Alliance (SMA) programme as course number SMA 5107 (Atomistic Computer Modeling of Materials). Acknowledgements Support for this course has come from the National Science Foundation's Division of Materials Research (grant DMR-0304019) and from the Singapore-MIT Alliance.
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| 关 键 词: |
计算机模拟模型; 真实材料; 电子结构; 分子动力学
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| 课程来源: |
麻省理工学院公开课
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| 最后编审: |
2024-06-02：chenjy
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| 阅读次数: |
79
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