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Electron Density – Concepts, Computation and DFT Applications
Concepts, Computation and DFT Applications
PK Chattaraj (Author)
9781394217625, Wiley
Hardback, published 8 August 2024
608 pages
26.1 x 18.5 x 4.1 cm, 1.426 kg
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: Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.
List of Contributors xvii Preface xxv 1.1 Introduction 1 1.2 One Equation ⟹ Several Methods; Universal Nature of Different Density-Based Kohn–Sham Inversion Algorithms 2 1.3 General Penalty Method for Density-to-Potential Inversion 12 1.4 Understanding Connection Between Density and Wavefunction-Based Inversion Methods Using LPS Equation 16 1.5 Concluding Remarks 19 Acknowledgments 19 References 20 2 Electron Density, Density Functional Theory, and Chemical Concepts 27 2.1 Introduction 27 2.2 Viewing Chemical Concepts Through a DFT Window 27 2.3 Electron Fluid, Quantum Fluid Dynamics, Electronic Entropy, and a Local Thermodynamic Picture 30 2.4 Miscellaneous Offshoots from Electron Density Experience 31 2.5 Concluding Remarks 31 Acknowledgments 32 References 32 3 Local and Nonlocal Descriptors of the Site and Bond Chemical Reactivity of Molecules 35 3.1 Introduction 35 3.2 Local and Nonlocal Reactivity Indexes 38 3.3 Site and Bond Reactivities 42 3.4 Concluding Remarks 46 Acknowledgment 47 References 47 4 Relativistic Treatment of Many-Electron Systems Through DFT in CCG 53 4.1 Introduction 53 4.2 Theoretical Framework 56 4.3 Computational Details 66 4.4 Results and Discussion 67 4.5 Future and Outlook 74 Acknowledgement 76 References 76 5 Relativistic Reduced Density Matrices: Properties and Applications 83 5.1 Introduction 83 5.2 Relativistic One-Body Reduced Density Matrix 84 5.3 Properties of Relativistic 1-RDM 85 5.4 Concluding Remarks 93 Acknowledgments 93 References 94 6 Many-Body Multi-Configurational Calculation Using Coulomb Green’s Function 97 6.1 Introduction 97 6.2 Theoretical Development 98 6.3 Results and Discussion 123 6.4 Concluding Remarks 131 Acknowledgments 131 6.A Standard Equations and Integrals 132 References 133 7 Excited State Electronic Structure – Effect of Environment 137 7.1 Introduction 137 7.2 Methodology 138 7.3 Representative Examples 143 7.4 Conclusion 146 Acknowledgement 146 References 146 8 Electron Density in the Multiscale Treatment of Biomolecules 149 8.1 Introduction 149 8.2 Theoretical Background 150 8.3 Polarizable Density Embedding 155 8.4 Multi-Scale QM/MM with Extremely Localized Molecular Orbitals 157 8.5 Multiple Active Zones in QM/MM Modelling 159 8.6 Reactivity Descriptors with QM/MM Modeling 161 8.7 Treatment of Hydrogen Bonding with QM/MM 163 8.8 Quantum Refinement of Crystal Structure with QM/MM 164 8.9 Concluding Remarks 166 Acknowledgments 167 References 167 9 Subsystem Communications and Electron Correlation 173 9.1 Introduction 173 9.2 Discrete and Local Probability Networks in Molecular Bond Systems 174 9.3 Bond Descriptors of Molecular Communication Channels 177 9.4 Hartree–Fock Communications and Fermi Correlation 179 9.5 Communication Partitioning of Two-Electron Probabilities 181 9.6 Communications in Interacting Subsystems 184 9.7 Illustrative Application to Reaction HSAB Principle 188 9.8 Conclusion 191 References 192 10 Impacts of External Electric Fields on Aromaticity and Acidity for Benzoic Acid and Derivatives: Directionality, Additivity, and More 199 10.1 Introduction 199 10.2 Methodology 199 10.3 Computational Details 202 10.4 Results and Discussion 203 10.5 Conclusions 213 Acknowledgments 213 References 213 11 A Divergence and Rotational Component in Chemical Potential During Reactions 217 11.1 Introduction 217 11.2 Chemical Descriptors 218 11.3 Charge and Energy Exchange 219 11.4 Fitness Landscape Diagrams 219 11.5 Chemical Reactions 220 11.6 Examining the Charge Exchange 221 11.7 Significance and Applications 225 11.8 Conclusions 227 Acknowledgments 227 References 228 12 Deep Learning of Electron Density for Predicting Energies: The Case of Boron Clusters 231 12.1 Introduction 231 12.2 Deep Learning of Electron Density 233 12.3 Neural Networks for Neutral Boron Clusters 235 12.4 Concluding Remarks 242 Acknowledgements 243 References 243 13 Density-Based Description of Molecular Polarizability for Complex Systems 247 13.1 Introduction 247 13.2 Methodology and Computations 248 13.3 Results and Discussion 250 13.4 Conclusions and Perspectives 260 Acknowledgment 261 References 261 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 265 14.1 Introduction 265 14.2 Methodology 266 14.3 Results and Discussion 267 14.4 Conclusion 275 Acknowledgments 275 Funding 276 References 276 15 “Phylogenetic” Screening of External Potential Related Response Functions 279 15.1 Introduction 279 15.2 Alchemical Approach 281 15.3 The “Family Tree” 281 15.4 First-order Sensitivities 282 15.5 Second-Order Sensitivities 283 15.6 Alchemical Hardness 285 15.7 Alchemical Characteristic Radius 289 15.8 Linear Response Function 291 15.9 Conclusions 292 References 293 16 On the Nature of Catastrophe Unfoldings Along the Diels–Alder Cycloaddition Pathway 299 16.1 Introduction 299 16.2 Molecular Symmetry and Elementary Catastrophe Unfoldings 301 16.3 Concluding Remarks 306 Acknowledgments 307 References 307 17 Designing Principles for Ultrashort H···H Nonbonded Contacts and Ultralong C—C Bonds 313 17.1 Introduction 313 17.2 Governing Factors for Ultrashort H···H Nonbonded Contacts 315 17.3 Elongation Strategies for C—C Bonds 319 17.4 Concluding Remarks 323 Acknowledgments 324 References 324 18 Accurate Determination of Materials Properties: Role of Electron Density 329 18.1 Introduction 329 18.2 Materials Properties: Structure and Electronic Properties 330 18.3 Molecules to Materials, Essential Role of Electron Density 333 18.4 Further Approximations in DFT 339 18.5 Solar Cell Materials, Interfacial Charge Transfer Phenomena 340 18.6 Concluding Remarks 348 Acknowledgements 349 References 349 19 A Conceptual DFT Analysis of Mechanochemical Processes 355 19.1 Introduction 355 19.2 Theoretical Background 356 19.3 Results and Discussions 358 19.4 Concluding Remarks 373 Acknowledgments 373 References 373 20 Molecular Electron Density and Electrostatic Potential and Their Applications 379 20.1 Introduction 379 20.2 Topography Analysis of Scalar Fields 380 20.3 Usefulness of MESP and MED Analysis for Understanding Weak Interactions 382 20.4 Conclusion 397 Acknowledgment 398 Conflict of Interest 398 References 398 21 Origin and Nature of Pancake Bonding Interactions: A Density Functional Theory and Information-Theoretic Approach Study 401 21.1 Introduction 401 21.2 Methodology 402 21.3 Computational Details 404 21.4 Results and Discussion 404 21.5 Concluding Remarks 410 Acknowledgment 411 References 411 22 Electron Spin Density and Magnetism in Organic Diradicals 415 22.1 Introduction 415 22.2 Quantitative Relation Between Magnetic Exchange Coupling Constant and Spin Density 416 22.3 Spin Density Alternation 416 22.4 Concluding Remarks 427 Acknowledgements 427 References 428 23 Stabilization of Boron and Carbon Clusters with Transition Metal Coordination – An Electron Density and DFT Study 431 23.1 Introduction 431 23.2 Computational Details 434 23.3 Results and Discussion 435 Acknowledgments 458 References 458 24 DFT-Based Computational Approach for Structure and Design of Materials: The Unfinished Story 465 24.1 Introduction 465 24.2 Different Frameworks of DFT 466 24.3 DFT Implemented Computational Packages 470 24.4 DFT as Backbone of Electronic Structure Calculations 472 24.5 Concluding Remarks 480 Acknowledgment 481 References 481 25 Structure, Stability and Bonding in Ligand Stabilized C 3 Species 491 25.1 Introduction 491 25.2 Computational Details 492 25.3 Structures and Energetics 493 25.4 Bonding 495 25.5 Conclusions 500 Acknowledgements 501 References 501 26 The Role of Electronic Activity Toward the Analysis of Chemical Reactions 505 26.1 Introduction 505 26.2 Theoretical Backgrounds and Computational Details 506 26.3 Results and Discussions 509 26.4 Concluding Remarks 522 Acknowledgments 522 References 522 27 Prediction of Radiative Efficiencies and Global Warming Potential of Hydrofluoroethers and Fluorinated Esters Using Various DFT Functionals 527 27.1 Introduction 527 27.2 Computational Methodology 528 27.3 RE and GWP Calculation Methodology 528 27.4 Results and Discussions 529 27.5 Concluding Remarks 547 Acknowledgment 547 References 548 28 Density Functional Theory-Based Study on Some Natural Products 551 28.1 Introduction 551 28.2 Computational Details 552 28.3 Results and Discussion 552 28.4 Conclusion 558 Acknowledgments 558 References 558 Index 561
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Subject Areas: Physics [PH]
