Download Density Functional Theory (DFT): Theory & Simulation 2025
Density Functional Theory (DFT): Theory & Simulation video course download, Learn the theory of DFT and perform real quantum chemistry simulations using DFT step-by-step. This course offers a comprehensive introduction to Density Functional Theory (DFT), one of the most widely used quantum chemistry methods in both academic research and industry. It is thoughtfully designed for students, researchers, and professionals in chemistry, physics, materials science, and nanotechnology who wish to develop a deep understanding of DFT from both a theoretical and practical perspective.
The course covers the theoretical foundations of DFT, starting with key concepts such as electron density, the Hohenberg-Kohn theorems, Thomas-Fermi energy, Kohn-Sham equations, exchange-correlation functionals, and the role of basis sets.
Moving beyond theory, the course offers step-by-step guidance on performing DFT simulations using Gaussian, a widely used quantum chemistry software. You will learn how to set up calculations, select appropriate functionals and basis sets, and run simulations efficiently. Moreover, you will master how to interpret simulation outputs, including optimized geometries, total energies, molecular orbitals, HOMO-LUMO gaps, and vibrational frequencies, using visualization and analysis tools such as GaussView, Multiwfn, and Visual Molecular Dynamics (VMD).
This course is designed to make complex quantum mechanical concepts approachable, while providing hands-on experience with real molecular and material systems. Whether you’re just beginning your journey in computational chemistry or looking to enhance your research capabilities, this course equips you with the knowledge, practical skills, and critical thinking needed to apply DFT confidently in academic research, industrial R&D, or advanced study.
What you’ll learn
- Understand the theoretical foundations of Density Functional Theory (DFT) including fundamental theorems, exchange-correlation and classification of DFT methods
- Perform DFT simulations for molecules and materials and analyze the results including energies, optimized geometries, HOMO-LUMO gaps, and molecular properties
- Apply DFT confidently in research and real-world problems by running calculations in Gaussian software and analyzing through Multiwfn, VMD and GaussView
- Select suitable functionals, basis sets, and computational parameters. Understand the limitations and accuracy of DFT compared to other methods
- Develop the confidence to apply DFT in academic research, industrial R&D, or advanced studies by through analysis of DFT methods in published research articles
Course content
- Introduction
- Density Functional Theory
- Classification of DFT functionals
- Installation and General Comments
- Drawing Structures in GaussView for running calculations
- Setting up calculations in GaussView
- Analyzing the ouptfile of Benzene optimization and frequency with DFT
- Basis set and basis set exchange
- Spectroscopic Properties through DFT
- Interactions analysis
Course details
- Video quality: MP4 | Video: h264, 1280 × 720
- Audio quality: Audio: AAC, 44.1 KHz, 2 Ch
- Last updated 7/2025
- Video duration: 7h 37m
- Number of lessons: 13 sections, 100 lectures
- Language: Language: English
- Compressed file size: 3.5 GB
