Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science.
Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences.
Readers will also find: - A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists - Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more - Analysis of DFT applications including the determination of structural, magnetic, and electronic properties
Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.
Table of Contents
Table of Content
1. Levy-Perdew-Sahni Equation and the Kohn Sham Inversion Problem
Ashish Kumar and Manoj K. Harbola
2. Electron Density, Density Functional Theory and Chemical Concepts
Swapan K Ghosh
3. Local and non-Local Descriptors of Site and Bond Chemical Reactivity of Molecules
José L. Gázquez, Paulino Zerón, Maurizio A. Pantoja-Hernández, and Marco Franco-Pérez
4. Relativistic Treatment of Many-Electron Systems through DFT in CCG
Shamik Chanda and Amlan K. Roy
5. Relativistic Reduced Density Matrices: Properties and Applications
Somesh Chamoli, Malaya K. Nayak, and Achintya Kumar Duttab
6. Many-Body Multiconfigurational Calculation Using Coulomb Green’s Function
Bharti Kapila, Shivalika Sharmab, Priyanka Aggarwalb, Harsimran Kaurc, Sunny Singha, and Ram Kuntal Hazraa
7. Excited State Electronic Structure - Effect of Environment
Supriyo Santra and Debashree Ghosh
8. Electron Density in the Multiscale Treatment of Biomolecules
Soumyajit Karmakar, Sunita Muduli, Atanuka Paul, and Sabyashachi Mishra
9. Subsystem Communications and Electron Correlation
Roman F. Nalewajski
10. Impacts of External Electric Fields on Aromaticity and Acidity for Benzoic Acid and Derivatives: Directionality, Additivity, and More
Meng Li, Xinjie Wan, Xin He, Chunying Rong, Dongbo Zhao, and Shubin Liu
11. A Divergence and Rotational Component in Chemical Potential during Reactions
Jean-Louis Vigneresse
12. Deep Learning of Electron Density for Predicting Energies: The Case of Boron Clusters
Pinaki Saha and Minh Tho Nguyen
13. Density-Based Description of Molecular Polarizability for Complex Systems
Dongbo Zhao, Xin He, Paul W. Ayers, and Shubin Liu
14. Conceptual Density Functional Theory Based Study of Pure and Tms-Doped Cux (X = S, Se, Te; Tms = Cu, Ag and Au) Nano Cluster for Water Splitting And Spintronic Applications
Prabhat Ranjan, Preeti Nanda, Ramon Carbó-Dorca, and Tanmoy Chakraborty
15. "Phylogenetic" Screening of External Potential Related Response Functions
Paweł Szarek
16. On The Nature Of Catastrophe Unfoldings Along The Diels-Alder Cycloaddition Pathway
Leandro Ayarde-Henríquez, Cristian Guerra, Mario Duque-Noreña, Patricia Péreza,
Elizabeth Rincón, and Eduardo Chamorro
17. Designing Principles for Ultrashort H∙∙∙H Non-Bonded Contacts and Ultralong C-C Bonds
Nilangshu Mandal and Ayan Datta
18. Accurate Determination of Materials Properties: Role of Electron Density
Anup Pramanik, Sourav Ghoshal, Santu Biswas, Biplab Rajbanshi, and Pranab Sarkar
19. A Conceptual DFT Analysis of Mechanochemical Processes
Ruchi Jha, Shanti Gopal Patra, Debdutta Chakraborty, and Pratim Kumar Chattaraj
20. Molecular Electron Density and Electrostatic Potential and Their Applications
Shyam Vinod Kumar Panneer, Masiyappan Karuppusamy, Kanagasabai Balamurugan,
Sathish Kumar Mudedla, Ravva Mahesh Kumar, Venkatesan Subramanian
21. Origin and Nature of Pancake Bonding Interactions: A Density Functional Theory and I nformation-Theoretic Approach Study
Dongbo Zhao, Xin He, and Shubin Liu
22. Electron Spin Density and Magnetism in Organic Diradicals
SuranjanShil, Debojit Bhattacharya, and Anirban Misra
23. Stabilization of Boron and Carbon Clusters with Transition Metal Coordination - An Electron Density and DFT Study
Nagamani Sukumar, Amol B. Rahane, Pinaki Saha, Rudra Agarwal, and Vijay Kumar
24. DFT Based Computational Approach for Structure and Design of Materials: The Unfinished Story
Ravi Kumar, Mayank Khera, Shivangi Garg, and Neetu Goel
25. Structure, Stability, and Bonding in Ligand Stabilized C3 Species
Zhong-hua Cui and Sudip Pan
26. The Role of Electronic Activity towards the Analysis of Chemical Reactions
Swapan Sinha and Santanab Giri
27. Prediction of Radiative Efficiencies and Global Warming Potential of Hydrofluoroethers and Fluorinated Esters Using Various DFT Functionals
Kanika Guleria, Suresh Tiwari, Dali Barman, Snehasis Daschakraborty, and
Ranga Subramanian
28. Density Functional Theory Based Study on Some Natural Products
Abhishek Kumar, Ambrish Kumar Srivastavab, Ratnesh Kumara, and Neeraj Misraa
