Electron Density

Concepts, Computation and DFT Applications

Pratim Kumar Chattaraj, Debdutta Chakraborty

• Publisher: Wiley
• Year: 2024
• Print ISBN: 9781394217625
• eBook ISBN: 9781394217632
• Edition: 1
• Topic: Physical Sciences
• Subtopic: Physical & Theoretical Chemistry

Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory

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

• Cover
• Title Page
• Copyright
• Contents
• List of Contributors
• Preface
• Chapter 1 Levy–Perdew–Sahni Equation and the Kohn–Sham Inversion Problem
• Chapter 2 Electron Density, Density Functional Theory, and Chemical Concepts
• Chapter 3 Local and Nonlocal Descriptors of the Site and Bond Chemical Reactivity of Molecules
• Chapter 4 Relativistic Treatment of Many‐Electron Systems Through DFT in CCG
• Chapter 5 Relativistic Reduced Density Matrices: Properties and Applications
• Chapter 6 Many‐Body Multi‐Configurational Calculation Using Coulomb Green's Function
• Chapter 7 Excited State Electronic Structure – Effect of Environment
• Chapter 8 Electron Density in the Multiscale Treatment of Biomolecules
• Chapter 9 Subsystem Communications and Electron Correlation
• Chapter 10 Impacts of External Electric Fields on Aromaticity and Acidity for Benzoic Acid and Derivatives: Directionality, Additivity, and More
• Chapter 11 A Divergence and Rotational Component in Chemical Potential During Reactions
• Chapter 12 Deep Learning of Electron Density for Predicting Energies: The Case of Boron Clusters
• Chapter 13 Density‐Based Description of Molecular Polarizability for Complex Systems
• Chapter 14 Conceptual Density Functional Theory‐Based Study of Pure and TMs‐Doped CdX (X = S, Se, Te; TMs = Cu, Ag, and Au) Nano Cluster for Water Splitting and Spintronic Applications
• Chapter 15 “Phylogenetic” Screening of External Potential Related Response Functions
• Chapter 16 On the Nature of Catastrophe Unfoldings Along the Diels–Alder Cycloaddition Pathway
• Chapter 17 Designing Principles for Ultrashort H⋯H Nonbonded Contacts and Ultralong CC Bonds
• Chapter 18 Accurate Determination of Materials Properties: Role of Electron Density
• Chapter 19 A Conceptual DFT Analysis of Mechanochemical Processes
• Chapter 20 Molecular Electron Density and Electrostatic Potential and Their Applications
• Chapter 21 Origin and Nature of Pancake Bonding Interactions: A Density Functional Theory and Information‐Theoretic Approach S udy
• Chapter 22 Electron Spin Density and Magnetism in Organic Diradicals
• Chapter 23 Stabilization of Boron and Carbon Clusters with Transition Metal Coordination – An Electron Density and DFT Study
• Chapter 24 DFT‐Based Computational Approach for Structure and Design of Materials: The Unfinished Story
• Chapter 25 Structure, Stability and Bonding in Ligand Stabilized C3 Species
• Chapter 26 The Role of Electronic Activity Toward the Analysis of Chemical Reactions
• Chapter 27 Prediction of Radiative Efficiencies and Global Warming Potential of Hydrofluoroethers and Fluorinated Esters Using Various DFT Functionals
• Chapter 28 Density Functional Theory‐Based Study on Some Natural Products
• Index
• EULA