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所在平台: Udemy |
课程主页: https://www.udemy.com/course/introduction-to-quantum-chemistry-simulation/
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课程名称：量子化学模拟导论 课程概述：本课程教授如何利用量子力学的法则在分子层面上进行模拟。我们将重点关注气相量子化学，使用基于Gaussian的波函数理论和密度泛函理论（DFT）方法。学员将使用Psi4，这是一种受专业研究人员广泛使用的开源软件，来模拟小型化学系统。课程避免深入的数学分析，更侧重于概念性概述和实用建议，因此即使你不是数学天才，只要具备基础化学知识（相当于高级中学课程），就能够通过本课程开始对真实世界系统进行有趣的计算。 该课程由MolSSI（分子模拟国际知名组织）创建，旨在推动学术和专业社区的分子模拟发展。课程内容包括但不限于： - Psi4的安装和使用 - 进行量子模拟时的关键选择（如方法和基组） - 浊相方法（如哈特里-福克理论和耦合群理论）的区别 - 基组的工作原理及其选择 - 能量计算 - 使用笛卡尔坐标和Z-矩阵定义分子几何 - 进行几何优化 - 处理基组叠加误差 - 多重配置方法的基本介绍 - 热力学量的计算（如形成热） - 激发态的评估 - 密度泛函理论（DFT）的基础 - DFT功能的类型 - 修正色散的DFT 本课程适合希望了解量子化学模拟基础知识的学员。
Learn how to use the laws of quantum mechanics to simulate the world at the molecular level. We'll be focusing on gas-phase quantum chemistry using Gaussian based wavefunction theory and density functional theory (DFT) methods. You'll use Psi4, a popular open-source software package regularly used by professional researchers, to run simulations of small chemical systems. Don't worry if you're not a math genius; this course avoids down-in-the-weeds mathematical analysis in favor of conceptual overviews and practical advice. Anyone with basic chemistry familiarity (equivalent to an advanced high school course) will be able to start running interesting calculations on real-world systems by taking this course.This course has been created by the MolSSI, an internationally renowned organization that advances the state of molecular simulation within the academic and professional community.Topics covered include:Installation and usage of Psi4.The key choices that go into running a quantum simulation, such as method and basis set.The differences between popular wavefunction methods, such as Hartree-Fock theory and Coupled Cluster theory.How basis sets work.Basis set selection.Calculating energies.Defining molecular geometries using both Cartesian coordinates and Z-matrices.Running geometry optimizations.Dealing with Basis Set Superposition Error.A basic introduction to multiconfigurational methods.Calculating thermodynamic quantities, such as heat of formation.Evaluating excited states.Basics of Density Functional Theory (DFT)Types of DFT functionalsDispersion-Corrected DFT
