Density Functional Theory (dft): Theory & Simulation
Published 7/2025
MP4 | Video: h264, 1280x720 | Audio: AAC, 44.1 KHz, 2 Ch
Language: English | Duration: 7h 37m | Size: 3.57 GB
Learn the theory of DFT and perform real quantum chemistry simulations using DFT step-by-step.
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
Requirements
No experience is required. You will learn everything here in this course
Description
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. These core principles are explained in an accessible way, ensuring that learners build a strong conceptual foundation.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).A unique feature of this course is its structured, analysis-based organization. All calculations are grouped according to the type of scientific analysis they serve. For example, a dedicated section covers non-covalent interaction analysis, guiding you through a full workflow that includes interaction energy calculations, basis set superposition error (BSSE) correction, energy decomposition analysis (EDA), noncovalent interaction index (NCI), and Quantum Theory of Atoms in Molecules (QTAIM) analysis. This approach helps you understand how different computational tools complement each other to provide a complete picture of molecular interactions.The same logical structure is applied to other key areas such as nonlinear optical (NLO) properties, electronic structure analysis, and spectroscopic property predictions. Each section combines theoretical explanations with practical demonstrations, ensuring that you not only learn how to perform simulations but also how to derive meaningful chemical and material insights from your results.In addition to technical skills, this course also focuses on developing your ability to critically analyze DFT methodologies as applied in published research papers. You will learn how to assess the choice of functionals, basis sets, and computational strategies used in the literature, helping you to both understand current research and improve your own computational studies.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.No prior experience with quantum chemistry software is required-everything is taught from the ground up. By the end of this course, you will be capable of performing accurate DFT simulations, analyzing molecular and material properties, and interpreting computational results with confidence, empowering you to tackle real-world scientific challenges and contribute effectively to cutting-edge research.
Who this course is for
Beginners who are inspired by DFT but dont know how to learn and apply DFT in their research
Density Functional Theory (dft): Theory & Simulation
