A Handbook of Density Functional Theory
N.B. Singh
This audiobook is narrated by a digital voice.
"A Handbook of Density Functional Theory" serves as an accessible and comprehensive guide for absolute beginners venturing into the realm of theoretical chemistry and computational materials science. With clear explanations and practical examples, this book demystifies the fundamental concepts and techniques of Density Functional Theory (DFT), providing readers with the essential knowledge and skills needed to embark on their journey of understanding electronic structure calculations, molecular simulations, and material properties prediction. Whether you're a student, researcher, or enthusiast, this handbook offers a valuable resource to navigate the intricacies of DFT and unlock its potential in unraveling the mysteries of matter at the atomic and molecular level.
Duration - 2h 7m.
Author - N.B. Singh.
Narrator - Digital Voice Mary G.
Published Date - Monday, 20 January 2025.
Copyright - © 2024 N.B. Singh ©.
Location:
United States
Description:
This audiobook is narrated by a digital voice. "A Handbook of Density Functional Theory" serves as an accessible and comprehensive guide for absolute beginners venturing into the realm of theoretical chemistry and computational materials science. With clear explanations and practical examples, this book demystifies the fundamental concepts and techniques of Density Functional Theory (DFT), providing readers with the essential knowledge and skills needed to embark on their journey of understanding electronic structure calculations, molecular simulations, and material properties prediction. Whether you're a student, researcher, or enthusiast, this handbook offers a valuable resource to navigate the intricacies of DFT and unlock its potential in unraveling the mysteries of matter at the atomic and molecular level. Duration - 2h 7m. Author - N.B. Singh. Narrator - Digital Voice Mary G. Published Date - Monday, 20 January 2025. Copyright - © 2024 N.B. Singh ©.
Language:
English
Preface
Duration:00:01:52
Overview of Quantum Mechanics
Duration:00:02:49
Historical Development of DFT
Duration:00:02:17
Basic Principles of DFT
Duration:00:01:56
Fundamentals of Density Functional Theory (DFT)
Duration:00:15:13
Fundamentals of Quantum Chemistry
Duration:00:00:04
Atomic Structure and Electronic Configuration
Duration:00:05:27
Molecular Orbital Theory
Duration:00:03:06
Chemical Bonding
Duration:00:02:08
Mathematics and Formalism in DFT
Duration:00:00:04
Mathematical Basis of DFT
Duration:00:01:51
Formalism and Equations in DFT
Duration:00:01:48
Approximations in DFT
Duration:00:02:49
Computational Methods in DFT
Duration:00:00:04
Numerical Techniques
Duration:00:08:06
Basis Sets and Pseudopotentials
Duration:00:02:08
Plane-Wave Basis Sets
Duration:00:01:58
Ultrasoft Pseudopotentials
Duration:00:01:26
Choosing Basis Sets and Pseudopotentials
Duration:00:04:27
Software Packages for DFT
Duration:00:04:05
Applications of DFT
Duration:00:00:04
Structural Optimization
Duration:00:03:10
Electronic Properties
Duration:00:03:51
Chemical Reactions and Dynamics
Duration:00:03:50
Advanced Topics in DFT
Duration:00:00:04
Time-Dependent DFT (TDDFT)
Duration:00:03:34
Relativistic Effects in DFT
Duration:00:03:53
DFT for Strongly Correlated Systems
Duration:00:04:20
DFT in Materials Science
Duration:00:00:04
Electronic Structure of Solids
Duration:00:03:03
DFT Applications in Nanomaterials
Duration:00:03:55
DFT in Surface Science
Duration:00:05:06
Environmental Applications of DFT
Duration:00:00:04
DFT in Catalysis
Duration:00:03:22
Environmental Impact Assessments
Duration:00:02:28
DFT in Gas Adsorption Studies
Duration:00:06:06
Emerging Trends and Future Perspectives
Duration:00:00:04
Machine Learning in DFT
Duration:00:03:17
Advancements in DFT Methods
Duration:00:04:26
Interdisciplinary Applications
Duration:00:03:10
Appendix
Duration:00:00:03
Useful Constants
Duration:00:02:26
Computational Tools and Resources
Duration:00:03:09