{"product_id":"computational-methods-for-large-systems-9780470487884","title":"Computational Methods for Large Systems","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003eWhile its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003eContributors xiii  \u003cp\u003ePreface: Choosing the Right Method for Your Problem xvii\u003c\/p\u003e \u003cp\u003e\u003cb\u003eA. DFT: The Basic Workforce 1\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1. Principles of Density Functional Theory: Equilibrium and Nonequilibrium Applications 3\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eFerdinand Evers\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e1.1 Equilibrium Theories 3\u003c\/p\u003e \u003cp\u003e1.2 Local Approximations 8\u003c\/p\u003e \u003cp\u003e1.3 Kohn-Sham Formulation 11\u003c\/p\u003e \u003cp\u003e1.4 Why DFT Is So successful 13\u003c\/p\u003e \u003cp\u003e1.5 Exact Properties of DFTs 14\u003c\/p\u003e \u003cp\u003e1.6 Time-Dependent DFT 19\u003c\/p\u003e \u003cp\u003e1.7 TDDFT and Transport Calculations 28\u003c\/p\u003e \u003cp\u003e1.8 Modeling Reservoirs In and Out of Equilibrium 34\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2. SIESTA: A Linear-Scaling Method for Density Functional Calculations 45\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eJulian D. Gale\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e2.1 Introduction 45\u003c\/p\u003e \u003cp\u003e2.2 Methodology 48\u003c\/p\u003e \u003cp\u003e2.3 Future Perspectives 73\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3. Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications 77\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eEric Bylaska, Kiril Tsemekhman, Niranjan Govind, and Marat Valiev\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e3.1 Introduction 78\u003c\/p\u003e \u003cp\u003e3.2 Plane-Wave Basis Set 79\u003c\/p\u003e \u003cp\u003e3.3 Pseudopotential Plane-Wave Method 81\u003c\/p\u003e \u003cp\u003e3.4 Charged Systems 89\u003c\/p\u003e \u003cp\u003e3.5 Exact Exchange 92\u003c\/p\u003e \u003cp\u003e3.6 Wavefunction Optimization for Plane-Wave Methods 95\u003c\/p\u003e \u003cp\u003e3.7 Car – Parrinello Molecular Dynamics 98\u003c\/p\u003e \u003cp\u003e3.8 Parallelization 101\u003c\/p\u003e \u003cp\u003e3.9 AIMD Simulations of Highly Charged Ions in Solution 106\u003c\/p\u003e \u003cp\u003e3.10 Conclusions 110\u003c\/p\u003e \u003cp\u003e\u003cb\u003eB. Higher-Accuracy Methods 117\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4. Quantum Monte Carlo, Or, Solving the Many-Particle Schrödinger Equation Accurately While Retaining Favorable Scaling with System Size 119\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eMichael D. Towler\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e4.1 Introduction 119\u003c\/p\u003e \u003cp\u003e4.2 Variational Monte Carlo 124\u003c\/p\u003e \u003cp\u003e4.3 Wavefunctions and Their Optimization 127\u003c\/p\u003e \u003cp\u003e4.4 Diffusion Monte Carlo 137\u003c\/p\u003e \u003cp\u003e4.5 Bits and Pieces 146\u003c\/p\u003e \u003cp\u003e4.6 Applications 157\u003c\/p\u003e \u003cp\u003e4.7 Conclusions 160\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5. Coupled-Cluster Calculations for Large Molecular and Extended Systems 167\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eKarol Kowalski, Jeff R. Hammond, Wibe A. de Jong, Peng-Dong Fan, Marat Valiev Dunyou Wang, and Niranjan Govind\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e5.1 Introduction 168\u003c\/p\u003e \u003cp\u003e5.2 Theory 168\u003c\/p\u003e \u003cp\u003e5.3 General Structure of Parallel Coupled-Cluster Codes 174\u003c\/p\u003e \u003cp\u003e5.4 Large-Scale Coupled-Cluster Calculations 179\u003c\/p\u003e \u003cp\u003e5.5 Conclusions 194\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6. Strong-Correlated Electrons: Renormalized Band Structure Theory and Quantum Chemical Methods 201\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eLiviu Hozoi and Peter Fulde\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e6.1 Introduction 201\u003c\/p\u003e \u003cp\u003e6.2 Measure of the Strength of Electron Correlations 204\u003c\/p\u003e \u003cp\u003e6.3 Renormalized Band Structure Theory 206\u003c\/p\u003e \u003cp\u003e6.4 Quantum Chemical Methods 208\u003c\/p\u003e \u003cp\u003e6.5 Conclusions 221\u003c\/p\u003e \u003cp\u003e\u003cb\u003eC. More-Economical Methods 225\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7. The Energy-Based Fragmentation Approach for Ab Initio Calculations of Large Systems 227\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eWei Li, Weijie Hua, Tao Fang, and Shuhua Li\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e7.1 Introduction 227\u003c\/p\u003e \u003cp\u003e7.2 The Energy-Based Fragmentation Approach and Its Generalized Version 230\u003c\/p\u003e \u003cp\u003e7.3 Results and Discussion 238\u003c\/p\u003e \u003cp\u003e7.4 Conclusions 251\u003c\/p\u003e \u003cp\u003e7.5 Appendix: Illustrative Example of the GEBF Procedure 252\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8. MNDO-like Semiempirical Molecular Orbital Theory and Its Application to Large Systems 259\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eTimothy Clark and James J. P. Stewart\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e8.1 Basic Theory 259\u003c\/p\u003e \u003cp\u003e8.2 Parameterization 271\u003c\/p\u003e \u003cp\u003e8.3 Natural History or Evolution of MNDO-like Methods 278\u003c\/p\u003e \u003cp\u003e8.4 Large Systems 281\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9. Self-Consistent-Charge Density Functional Tight-Binding Method: An Efficient Approximation of Density Functional Theory 287\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eMarcus Elstner and Michael Cous\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e9.1 Introduction 287\u003c\/p\u003e \u003cp\u003e9.2 Theory 289\u003c\/p\u003e \u003cp\u003e9.3 Performance of Standard SCC-DFTB 300\u003c\/p\u003e \u003cp\u003e9.4 Extensions of Standard SCC-DFTB 302\u003c\/p\u003e \u003cp\u003e9.5 Conclusions 304\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10. Introduction to Effective Low-Energy Hamiltonians in Condensed Matter Physics and Chemistry 309\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eSen J. Powell\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e10.1 Brief Introduction to Second Quantization Notation 310\u003c\/p\u003e \u003cp\u003e10.2 Hückel or Tight-Binding Model 314\u003c\/p\u003e \u003cp\u003e10.3 Hubbard Model 326\u003c\/p\u003e \u003cp\u003e10.4 Heisenberg Model 339\u003c\/p\u003e \u003cp\u003e10.5 Other Effective Low-Energy Hamiltonians for Correlated Electrons 349\u003c\/p\u003e \u003cp\u003e10.6 Holstein Model 353\u003c\/p\u003e \u003cp\u003e10.7 Effective Hamiltonian or Semiempirical Model? 358\u003c\/p\u003e \u003cp\u003e\u003cb\u003eD. Advanced Applications 367\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11. SIESTA: Properties and Applications 369\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eMichael J. Ford\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e11.1 Ethynylbenzene Adsorption on Au(111) 370\u003c\/p\u003e \u003cp\u003e11.2 Dimerization of Thiols on Au(111) 377\u003c\/p\u003e \u003cp\u003e11.3 Molecular Dynamics of Nanoparticles 384\u003c\/p\u003e \u003cp\u003e11.4 Applications to Large Numbers of Atoms 387\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12. Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics\/Molecular Mechanics Calculations 397\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eXin Li, Lung Wa Chung, and Keiji Morokuma\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e12.1 Introduction 397\u003c\/p\u003e \u003cp\u003e12.2 Computational Strategies: Methods and Models 400\u003c\/p\u003e \u003cp\u003e12.3 Applications 410\u003c\/p\u003e \u003cp\u003e12.4 Conclusions 425\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13. Computational Methods for Modeling Free-Radical Polymerization 435\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eMichelle L. Coote and Chung Lin\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e13.1 Introduction 435\u003c\/p\u003e \u003cp\u003e13.2 Model Reactions for Free-Radical Polymerization Kinetics 441\u003c\/p\u003e \u003cp\u003e13.3 Electronic Structure Methods 444\u003c\/p\u003e \u003cp\u003e13.4 Calculation of Kinetics and Thermodynamics 457\u003c\/p\u003e \u003cp\u003e13.5 Conclusion 468\u003c\/p\u003e \u003cp\u003e\u003cb\u003e14. Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory 475\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eHideo Sekino, Akihide Miyazaki, Jong-Won Song, and Kimihiko Hirao\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e14.1 Introduction 476\u003c\/p\u003e \u003cp\u003e14.2 Nonlinear Optical Response Theory 478\u003c\/p\u003e \u003cp\u003e14.3 Long-Range-Corrected Density Functional Theory 480\u003c\/p\u003e \u003cp\u003e14.4 Evaluation of Hyperpolarizability for Long Conjugated Systems 482\u003c\/p\u003e \u003cp\u003e14.5 Conclusions 488\u003c\/p\u003e \u003cp\u003e\u003cb\u003e15. Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles 493\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eNicholas Valley, Lasse Jensen, Jochen Autschbach, and George C. Schatz\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e15.1 Introduction 494\u003c\/p\u003e \u003cp\u003e15.2 Displacement of Coordinates Along Normal Modes 496\u003c\/p\u003e \u003cp\u003e15.3 Calculation of Polarizabilities Using TDDFT 496\u003c\/p\u003e \u003cp\u003e15.4 Derivatives of the Polarizabilities with Respect to Normal Modes 500\u003c\/p\u003e \u003cp\u003e15.5 Orientation Averaging 501\u003c\/p\u003e \u003cp\u003e15.6 Differential Cross Sections 502\u003c\/p\u003e \u003cp\u003e15.7 Surface-Enhanced Raman and HyperRaman Spectra 506\u003c\/p\u003e \u003cp\u003e15.8 Application of Tensor Rotations to Raman Spectra for Specific Surface Orientations 507\u003c\/p\u003e \u003cp\u003e15.9 Resonance Raman 508\u003c\/p\u003e \u003cp\u003e15.10 Determination of Resonant Wavelength 509\u003c\/p\u003e \u003cp\u003e15.11 Summary 511\u003c\/p\u003e \u003cp\u003e\u003cb\u003e16. Metal Surfaces and Interfaces: Properties from Density Functional Theory 515\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eIrene Yarovsky, Michelle J. S. Spencer, and Ian K. Snook\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e16.1 Background, Goals, and Outline 515\u003c\/p\u003e \u003cp\u003e16.2 Methodology 517\u003c\/p\u003e \u003cp\u003e16.3 Structure and Properties of Iron Surfaces 521\u003c\/p\u003e \u003cp\u003e16.4 Structure and Properties of Iron Interfaces 538\u003c\/p\u003e \u003cp\u003e16.5 Summary, Conclusions, and Future Work 553\u003c\/p\u003e \u003cp\u003e\u003cb\u003e17. Surface Chemistry and Catalysis from Ab Initio-Based Multiscale Approaches 561\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eCatherin Samofl and Simone Piccinin\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e17.1 Introduction 561\u003c\/p\u003e \u003cp\u003e17.2 Predicting Surface Structures and Phase Transitions 563\u003c\/p\u003e \u003cp\u003e17.3 Surface Phase Diagrams from Ab Initio Atomistic Thermodynamics 568\u003c\/p\u003e \u003cp\u003e17.4 Catalysis and Diffusion from Ab Initio Kinetic Monte Carlo Simulations 576\u003c\/p\u003e \u003cp\u003e17.5 Summary 584\u003c\/p\u003e \u003cp\u003e\u003cb\u003e18. Molecular Spintronics 589\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eWoo Youn Kim and Kwang S. Kim\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e18.1 Introduction 589\u003c\/p\u003e \u003cp\u003e18.2 Theoretical Background 591\u003c\/p\u003e \u003cp\u003e18.3 Numerical Implementation 600\u003c\/p\u003e \u003cp\u003e18.4 Examples 604\u003c\/p\u003e \u003cp\u003e18.5 Conclusions 612\u003c\/p\u003e \u003cp\u003e\u003cb\u003e19. Calculating Molecular Conductance 645\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eGemma C. Solomon and Mark A. Ratner\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e19.1 Introduction 615\u003c\/p\u003e \u003cp\u003e19.2 Outline of the MEGF Approach 617\u003c\/p\u003e \u003cp\u003e19.3 Electronic Structure Challenges 623\u003c\/p\u003e \u003cp\u003e19.4 Chemical Trends 625\u003c\/p\u003e \u003cp\u003e19.5 Features of Electronic Transport 630\u003c\/p\u003e \u003cp\u003e19.6 Applications 634\u003c\/p\u003e \u003cp\u003e19.7 Conclusions 639\u003c\/p\u003e \u003cp\u003eIndex 649  \u003c\/p\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":49525375828311,"sku":"9780470487884","price":128.2,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9780470487884.jpg?v=1731860279","url":"https:\/\/bookcurl.com\/products\/computational-methods-for-large-systems-9780470487884","provider":"Book Curl","version":"1.0","type":"link"}