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所在平台: Udemy |
课程主页: https://www.udemy.com/course/computational-chemistry-concepts-theories-and-applications/
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**课程名称：**计算化学：概念、理论与应用 **课程概述：** 本课程旨在深入介绍计算化学的核心概念、理论基础及其在实际化学问题中的应用。计算化学是利用数值方法解决化学系统相关问题的一门学科。掌握计算化学不仅需要熟练操作相关软件，更重要的是理解其背后的理论、计算方法以及解决化学问题的策略。 **课程内容亮点：** * **理论框架：** 课程将详细讲解计算化学方法的理论依据，帮助学生理解不同方法的内在逻辑。 * **方法论：** 学习和掌握各种计算方法的优缺点、适用范围，从而能够批判性地评估计算结果的有效性和准确性。 * **实际应用：** 通过介绍如何利用计算工具计算特定化学性质，使学生了解理论与实践的结合。 **主要学习主题：** * 势能面（Potential Energy Surface） * 最小点与鞍点（Minima and Saddle Points） * 热力学与简正模式分析（Thermodynamics and Normal Mode Analysis） * 薛定谔波动方程（Schrodinger Wave Equation） * 分子哈密顿量与绝热近似（Molecular Hamiltonian and Born-Oppenheimer Approximation） * 哈特里-福克方法（Hartree-Fock Method） * 后哈特里-福克方法（Post Hartree-Fock Methods） * 静态与动态相关性（Static and Dynamic Correlation） * 密度泛函理论（Density Functional Theory） * 基函数与基组（Basis Functions and Basis Sets） * 激发态（Excited States） * 闭壳层与开壳层体系（Restricted and Open Shell Systems） * 计算成本与精度（Cost and Accuracy） * 降低计算成本的策略（Strategies to Reduce Cost of Computational methods） * 分子力学（Molecular Mechanics） * 半经验方法（Semi-Empirical Methods） * 性质计算（Properties Calculations） 通过本课程的学习，学生将能够建立扎实的计算化学理论基础，并具备运用计算化学方法分析和解决实际化学问题的能力。
Computational Chemistry involves application of numerical methods for solving the problems related to chemical systems. Mastering in computational chemistry involves not only hands on practice of Computational software, but also requires understanding the underlying theory, computational methods and approaches to solve chemical problems. In this course, students will learn the theoretical framework of computational chemistry methods necessary for understanding of methods. Practical understanding of the strengths, weaknesses, and ranges of applicability of different methods is also presented in this course. This knowledge will allow for the critical evaluation of the validity and accuracy of results and of the conclusions derived from the computational chemistry modelling of chemical problems. Finally, description of a few properties is also given which will give students an idea like how the properties are calculated through computational tools.The following topics will be discussed in this course:· Potential Energy Surface· Minima and Saddle Points· Thermodynamics and Normal Mode Analysis· Schrodinger Wave Equation· Molecular Hamiltonian and Born-Oppenheimer Approximation· Hartree-Fock Method· Post Hartree-Fock Methods· Static and Dynamic Correlation· Density Functional Theory· Basis Functions and Basis Sets· Excited States· Restricted and Open Shell Systems· Cost and Accuracy· Strategies to Reduce Cost of Computational methods· Molecular Mechanics· Semi-Empirical Methods· Properties Calculations
