上海交通大学研究生专业课程信息收集表InformationFormfor SJTUGraduateProfessionCourses课程基本信息BasicInformation（中文Chinese）多尺度材料模拟与计算*课程名称CourseName（英文English）MultiscaleMaterialsModelingandSimulation*学分*学时348（1学分=16课时）Teaching HoursCredits*开课学期*是否跨学期个学期跨Spanningover秋季学期Fall否NoSemesterSemesters（含夏季学期）。Cross-semester?*课程分类*课程类型专业基础课ProgramCore全日制课程Forfull-timestudentsCourse TypeCourse TypeCourse*课程性质课程层次专业课SpecializedCourse硕博共用AllgraduatesCourse CategoryTargeting Students*授课语言主要授课方式英文English课堂教学InclassteachingInstructionTeaching MethodLanguage*成绩类型主要考核方式等第制Letter grading操作Hand-onGradeExamMethod*开课院系材料科学与工程学院School所属学科材料科学与工程Subject姓名Name工号ID单位School联系方式E-mail负责教师Person in charge孔令体材料科学与工程学院konglt@sjtu.edu.cn课程扩展信息ExtendedInformation（分段概述课程定位、教学目标、学内容、先修课程等：不少于200字。本课程是对材料科学与工程学科研究生的专业基础课，旨在培养学生材料科学计算的理念、概念与技能。主要讲授材拟与计算的概念与方法，着重介绍采用电子层次的第一性原理计管尺度的分子动力学模拟等方法的基本概原一*课程简介宏观尺度模拟方法，以及跨尺度念、基本原理、基本方法和典型应用(中文)模拟与计算、高通量计算与材料基因组的概学生较为系统地掌握多尺度材料模拟Course Description与计算的基本概念和技能，深化对材料本构关系的理解，激发并拓宽学生结构件能的材料研究理念与思维模式，使其能够运用新方法解决材料科学中的多尺度问题。本课程的实验教学内容涵盖数值模拟、统计分析、数据可视化等相关技术，并将介绍各尺度模拟计算的常用软件及可视化软件。（须与中文一致，翻译请力求信达雅。）As a program corecourse formaterials science and engineering,this courseaims to introduce thebasicideas,concepts,and techniques ofmaterials modellingand simulation to the graduatestudents.Thismain contents of this course covers thebasic concepts and methodsformodelingand simulationsofmultiscaleproblemsinmaterials science,withanemphasisonthebasicconcepts,theories,algorithms,and applicationsofelectronic scalefirst-principlesandatomic*课程简介scaleapproachessuchasmolecular dynamics.Besides,thefundamentalconceptsof the(English)mesoscale andmacroscale methods will alsobediscussed,as well as the cross-scalemethods.high-throughput calculations, and materials genome. It is expected that the student will gain someCourse Descriptionsystematicknowledge on the ideas and skills formultiscalematerials modelingand simulationand inturndeepentheir understanding ontheconstitutive relations between thestructures and theproperties of materials.The course alsofeatures some hand-on experiments which covernumerical simulations, statistical analysis, as well as visualization of the models/results. Themain-streamsoftwarewill alsobe introduced and used1/42020.04
1 / 4 2020.04 上海交通大学研究生专业课程信息收集表 Information Form for SJTU Graduate Profession Courses 课程基本信息 Basic Information *课程名称 Course Name （中文 Chinese）多尺度材料模拟与计算 （英文 English）Multiscale Materials Modeling and Simulation *学分 Credits 3 *学时 Teaching Hours 48（1 学分=16 课时） *开课学期 Semester 秋季学期 Fall *是否跨学期 Cross-semester? 否 No 跨 Spanning over 个学期 Semesters（含夏季学期）。 *课程类型 Course Type 专业基础课 Program Core Course *课程分类 Course Type 全日制课程 For full-time students *课程性质 Course Category 专业课 Specialized Course 课程层次 Targeting Students 硕博共用 All graduates *授课语言 Instruction Language 英文 English 主要授课方式 Teaching Method 课堂教学 In class teaching *成绩类型 Grade 等第制 Letter grading 主要考核方式 Exam Method 操作 Hand-on *开课院系 School 材料科学与工程学院 所属学科 Subject 材料科学与工程 负责教师 Person in charge 姓名 Name 工号 ID 单位 School 联系方式 E-mail 孔令体 材料科学与工程学院 konglt@sjtu.edu.cn 课程扩展信息 Extended Information *课程简介 (中文) Course Description （分段概述课程定位、教学目标、主要教学内容、先修课程等；不少于 200 字。） 本课程是对材料科学与工程学科研究生的专业基础课，旨在培养学生材料科学计算的理 念、概念与技能。主要讲授材料科学问题中跨尺度模拟与计算的概念与方法，着重介绍 采用电子层次的第一性原理计算、原子及分子尺度的分子动力学模拟等方法的基本概 念、基本原理、基本方法和典型应用，简要介绍介观、宏观尺度模拟方法，以及跨尺度 模拟与计算、高通量计算与材料基因组的概念，使学生较为系统地掌握多尺度材料模拟 与计算的基本概念和技能，深化对材料“结构-性能”本构关系的理解，激发并拓宽学生 的材料研究理念与思维模式，使其能够运用新方法解决材料科学中的多尺度问题。本课 程的实验教学内容涵盖数值模拟、统计分析、数据可视化等相关技术，并将介绍各尺度 模拟计算的常用软件及可视化软件。 *课程简介 （English） Course Description （须与中文一致，翻译请力求信达雅。） As a program core course for materials science and engineering, this course aims to introduce the basic ideas, concepts, and techniques of materials modelling and simulation to the graduate students. This main contents of this course covers the basic concepts and methods for modeling and simulations of multiscale problems in materials science, with an emphasis on the basic concepts, theories, algorithms, and applications of electronic scale first-principles and atomic scale approaches such as molecular dynamics. Besides, the fundamental concepts of the mesoscale and macroscale methods will also be discussed, as well as the cross-scale methods, high-throughput calculations, and materials genome. It is expected that the student will gain some systematic knowledge on the ideas and skills for multiscale materials modeling and simulation, and in turn deepen their understanding on the constitutive relations between the structures and the properties of materials. The course also features some hand-on experiments which cover numerical simulations, statistical analysis, as well as visualization of the models/results. The main-stream software will also be introduced and used
（建议列表形式，各列内容：章节、主要内容、课时数、教学方式等）教学方式授课学时教学内容ContentHoursFormatIntroduction: scientific computation and3Lecturescientific programmingMolecular Dynamics methods: principles,3Lecturealgorithm,implementation,codesInteratomic potentials:theory,derivation,3Lectureimplementation3LectureCalculating MaterialPropertiesHands-on#1 Lattice Constants and BulkLecture &3ModuliExperiment3.Hands-on #2 Point DefectsExperiment3Modeling and simulation of material processesLecture*教学大纲(中文)Lecture &3Hands-on#3DislocationsSyllabusExperimentLecture &3Hands-on #4 HoppingExperimentFrontiers: Materials Genome and relatedLecture&3toolsExperiment3Density functional theory:introductionLecture3DFT calculations for crystalsLecture3LectureDFTcalculations:practical concernsLecture &3Hands-on#6 basic DFTcalculationExperimentLecture&Hands-on #7 latticeconstants,and band3structure calculationsExperimentMultiscale modeling: concepts,approaches,3Lectureand applications2/42020.04
2 / 4 2020.04 *教学大纲 (中文) Syllabus （建议列表形式，各列内容：章节、主要内容、课时数、教学方式等） 教学内容 Content 授课学时 Hours 教学方式 Format Introduction: scientific computation and scientific programming 3 Lecture Molecular Dynamics methods: principles, algorithm, implementation, codes 3 Lecture Interatomic potentials: theory, derivation, implementation 3 Lecture Calculating Material Properties 3 Lecture Hands-on #1 Lattice Constants and Bulk Moduli 3 Lecture & Experiment Hands-on #2 Point Defects 3 Experiment Modeling and simulation of material processes 3 Lecture Hands‐on #3 Dislocations 3 Lecture & Experiment Hands-on #4 Hopping 3 Lecture & Experiment Frontiers: Materials Genome and related tools 3 Lecture & Experiment Density functional theory: introduction 3 Lecture DFT calculations for crystals 3 Lecture DFT calculations: practical concerns 3 Lecture Hands-on #6 basic DFT calculation 3 Lecture & Experiment Hands-on #7 lattice constants, and band structure calculations 3 Lecture & Experiment Multiscale modeling: concepts, approaches, and applications 3 Lecture
（须与中文一致，翻译请力求信达雅。授课学时教学方式教学内容ContentFormatHoursIntroduction: scientific computation and3Lecturescientific programmingMolecular Dynamics methods: principles,3Lecturealgorithm, implementation,codesInteratomic potentials:theory,derivation,3Lectureimplementation3LectureCalculating MaterialPropertiesHands-on#1LatticeConstants andBulkLecture &3ModuliExperiment3.Hands-on #2 Point DefectsExperiment3Modeling and simulation of material processesLecture*教学大纲(English)Lecture&3Hands-on#3DislocationsSyllabusExperimentLecture&3Hands-on #4 HoppingExperimentFrontiers: Materials Genome and relatedLecture &3toolsExperiment3Density functional theory:introductionLecture3DFT calculations for crystalsLecture3LectureDFT calculations:practical concernsLecture&3Hands-on#6 basic DFTcalculationExperimentLecture &Hands-on #7lattice constants,and band3structure calculationsExperimentMultiscale modeling: concepts,approaches,3Lectureandapplications（课程考核方式、考核标准等：不少于50字）*课程要求(中文)课程考核采用综合评价的方式，包括以下几个方面：Requirements3/42020.04
3 / 4 2020.04 *教学大纲 （English） Syllabus （须与中文一致，翻译请力求信达雅。） 教学内容 Content 授课学时 Hours 教学方式 Format Introduction: scientific computation and scientific programming 3 Lecture Molecular Dynamics methods: principles, algorithm, implementation, codes 3 Lecture Interatomic potentials: theory, derivation, implementation 3 Lecture Calculating Material Properties 3 Lecture Hands-on #1 Lattice Constants and Bulk Moduli 3 Lecture & Experiment Hands-on #2 Point Defects 3 Experiment Modeling and simulation of material processes 3 Lecture Hands‐on #3 Dislocations 3 Lecture & Experiment Hands-on #4 Hopping 3 Lecture & Experiment Frontiers: Materials Genome and related tools 3 Lecture & Experiment Density functional theory: introduction 3 Lecture DFT calculations for crystals 3 Lecture DFT calculations: practical concerns 3 Lecture Hands-on #6 basic DFT calculation 3 Lecture & Experiment Hands-on #7 lattice constants, and band structure calculations 3 Lecture & Experiment Multiscale modeling: concepts, approaches, and applications 3 Lecture *课程要求 （中文） Requirements （课程考核方式、考核标准等；不少于 50 字） 课程考核采用综合评价的方式，包括以下几个方面：
1）课程作业30%；2）随堂测试20%；3）实验报告40%；4）课堂参与10%。具体比例每学期会有所调整，以教学班公布为准（须与中文一致，翻译请力求信达雅。）Thegradingofthis coursewill bebased on thecomprehensiveassessingofthefollowing items1)Courseassignments30%*课程要求2)In classquizzes20%,(English)3) Experimental reports 40%;Requirements4) Class attendance and participation 10%.The ratios of each parts might subject to change for different semester.（教材、教参、网站资料等。）参考资料：1.JuneGunnLee,ComputationalMaterialsScience:AnIntroduction,CRCpress,2016.2.Richard LeSar, Introduction to Computational Materials ScienceFundamentals toApplications, Cambridge University Press, 2013.3.D.Frenkel and B.Smit.Understanding Molecular Simulation.2nd ed.Burlington, MA:*课程资源AcademicPress,2001.（中文）Resources4.K Capelle, A Bird's-Eye View of Density-Functional Theory, Brazilian Journal of Physics,36(4A):1318-1343,20065.Ellad B.Tadmor and Ronald E.Miller,ModelingMaterials:Continuum,AtomisticandMultiscaleTechniques,CambridgeUniversityPress,2011.6. S. Yip, Handbook of Materials Modeling, Springer, New York, 2005.（须与中文一致，请力求信达雅。）References:1.JuneGunn Lee,ComputationalMaterials Science:An Introduction,CRC press,2016.2.Richard LeSar,IntroductiontoComputationalMaterialsScienceFundamentalstoApplications, Cambridge University Press, 2013.3.D.Frenkel and B. Smit. Understanding Molecular Simulation. 2nd ed. Burlington, MA:*课程资源AcademicPress,2001.(English)Resources4. K Capelle, A Bird' s-Eye View of Density-Functional Theory, Brazilian Journal of Physics,36(4A):1318-1343,20065.Ellad B.Tadmor and Ronald E.Miller,Modeling Materials:Continuum,Atomistic andMultiscale Techniques, Cambridge University Press, 2011.6. S. Yip, Handbook of Materials Modeling, Springer, New York, 2005.备注Note4/42020.04
4 / 4 2020.04 1) 课程作业 30%； 2) 随堂测试 20%； 3) 实验报告 40%； 4) 课堂参与 10%。 具体比例每学期会有所调整，以教学班公布为准。 *课程要求 （English） Requirements （须与中文一致，翻译请力求信达雅。） The grading of this course will be based on the comprehensive assessing of the following items: 1) Course assignments 30%; 2) In class quizzes 20%; 3) Experimental reports 40%; 4) Class attendance and participation 10%. The ratios of each parts might subject to change for different semester. *课程资源 （中文） Resources （教材、教参、网站资料等。） 参考资料： 1. June Gunn Lee, Computational Materials Science: An Introduction, CRC press, 2016. 2. Richard LeSar, Introduction to Computational Materials Science Fundamentals to Applications, Cambridge University Press, 2013. 3. D. Frenkel and B. Smit. Understanding Molecular Simulation. 2nd ed. Burlington, MA: Academic Press, 2001. 4. K Capelle, A Bird’s-Eye View of Density-Functional Theory, Brazilian Journal of Physics, 36(4A):1318-1343, 2006. 5. Ellad B. Tadmor and Ronald E. Miller, Modeling Materials: Continuum, Atomistic and Multiscale Techniques, Cambridge University Press, 2011. 6. S. Yip, Handbook of Materials Modeling, Springer, New York, 2005. *课程资源 （English） Resources （须与中文一致，请力求信达雅。） References: 1. June Gunn Lee, Computational Materials Science: An Introduction, CRC press, 2016. 2. Richard LeSar, Introduction to Computational Materials Science Fundamentals to Applications, Cambridge University Press, 2013. 3. D. Frenkel and B. Smit. Understanding Molecular Simulation. 2nd ed. Burlington, MA: Academic Press, 2001. 4. K Capelle, A Bird’s-Eye View of Density-Functional Theory, Brazilian Journal of Physics, 36(4A):1318-1343, 2006. 5. Ellad B. Tadmor and Ronald E. Miller, Modeling Materials: Continuum, Atomistic and Multiscale Techniques, Cambridge University Press, 2011. 6. S. Yip, Handbook of Materials Modeling, Springer, New York, 2005. 备注 Note