Ying Dai, PhD, is a full professor at the School of Physics at Shandong University. She received her PhD in 1998 from the department of Chemistry at Shandong University before working as a post-doctoral researcher at the State Key Laboratory of Rare Earth Materials at Peking University.Wei Wei, PhD, is an full professor at School of Physics at the Shandong University. He received his PhD from the same institution in 2011 and as a postdoc at Ulm University.Yandong Ma, PhD, is a full professor at Shandong University. He received his PhD in 2014 at Shandong University and as a postdoc at Jacobs University and Leipzig University.Chengwang Niu, PhD, is a full professor at Shandong University. He received his PhD in 2013 from Shandong University before completing a post-doctoral researcher at the Research Center Jülich Germany.

• Preface ix1 An Introduction to Density Functional Theory (DFT)and Derivatives 11.1 The Problem of a N-electron System 11.2 The Thomas–Fermi Theory for Electron Density 31.3 The First Hohenberg–Kohn Theorem 31.4 The Second Hohenberg–Kohn Theorem 51.5 The Kohn–Sham Equations 51.6 The Local Density Approximation(LDA) 71.7 The Generalized Gradient Approximation (GGA) 81.8 The LDA+U Method 81.9 The Heyd–Scuseria–Ernzerh of Density Functional 91.10 Introduction to k•p Perturbation Theory 112 New Physical Effects Based on Band Structure 172.1 Valley Physics 172.2 Rashba Effects 433 Ferromagnetic Order in Two-and One-Dimensional Materials 653.1 Intrinsic Ferromagnetic Order in 2D Materials 663.2 Intrinsic Ferromagnetic Order in 1D Molecular Nanowires 734 Two-Dimensional Topological States 814.1 Topological Insulators 824.2 Topological Crystalline Insulators 914.3 Quantum Anomalous Hall Effect 1034.4 Antiferromagnetic Topological Insulators 1074.5 Mixed Topological Semimetals 1135 Calculation of Excited-State Properties 1235.1 Green's Function Many-Body Perturbation Theory 1235.2 Excitonic Effects and Band Gap Renormalization in Two-Dimensional Materials 1305.3 Electron–Phonon Effects on the Excited-state Properties 1335.4 Nonlinear Optical Response 1365.5 Optical Properties of van der Waals Heterostructures of Two-Dimensional Materials 1376 Charge Carrier Dynamics from Simulations 1456.1 Time-Dependent Density Functional Theory and Nonadiabatic Molecular Dynamics 1456.2 Applications of TDDFT and NAMD in Two-Dimensional Materials 1487 Simulations for Photocatalytic Materials 1597.1 Photocatalysis and Photocatalytic Reactions 1597.2 Photoresponsivity and Photocurrent from Simulations 1647.3 Simulation for Localized Surface Plasm on Resonance 1748 Simulations for Electrochemical Reactions 1958.1 Single-atom Catalysts 1958.2 Stability of Catalyst 1978.3 Electrochemical Reactions 199References 232Index 239

Ying Dai, PhD, is a full professor at the School of Physics at Shandong University. She received her PhD in 1998 from the department of Chemistry at Shandong University before working as a post-doctoral researcher at the State Key Laboratory of Rare Earth Materials at Peking University.Wei Wei, PhD, is an full professor at School of Physics at the Shandong University. He received his PhD from the same institution in 2011 and as a postdoc at Ulm University.Yandong Ma, PhD, is a full professor at Shandong University. He received his PhD in 2014 at Shandong University and as a postdoc at Jacobs University and Leipzig University.Chengwang Niu, PhD, is a full professor at Shandong University. He received his PhD in 2013 from Shandong University before completing a post-doctoral researcher at the Research Center Jülich Germany.

• Preface ix1 An Introduction to Density Functional Theory (DFT)and Derivatives 11.1 The Problem of a N-electron System 11.2 The Thomas–Fermi Theory for Electron Density 31.3 The First Hohenberg–Kohn Theorem 31.4 The Second Hohenberg–Kohn Theorem 51.5 The Kohn–Sham Equations 51.6 The Local Density Approximation(LDA) 71.7 The Generalized Gradient Approximation (GGA) 81.8 The LDA+U Method 81.9 The Heyd–Scuseria–Ernzerh of Density Functional 91.10 Introduction to k•p Perturbation Theory 112 New Physical Effects Based on Band Structure 172.1 Valley Physics 172.2 Rashba Effects 433 Ferromagnetic Order in Two-and One-Dimensional Materials 653.1 Intrinsic Ferromagnetic Order in 2D Materials 663.2 Intrinsic Ferromagnetic Order in 1D Molecular Nanowires 734 Two-Dimensional Topological States 814.1 Topological Insulators 824.2 Topological Crystalline Insulators 914.3 Quantum Anomalous Hall Effect 1034.4 Antiferromagnetic Topological Insulators 1074.5 Mixed Topological Semimetals 1135 Calculation of Excited-State Properties 1235.1 Green's Function Many-Body Perturbation Theory 1235.2 Excitonic Effects and Band Gap Renormalization in Two-Dimensional Materials 1305.3 Electron–Phonon Effects on the Excited-state Properties 1335.4 Nonlinear Optical Response 1365.5 Optical Properties of van der Waals Heterostructures of Two-Dimensional Materials 1376 Charge Carrier Dynamics from Simulations 1456.1 Time-Dependent Density Functional Theory and Nonadiabatic Molecular Dynamics 1456.2 Applications of TDDFT and NAMD in Two-Dimensional Materials 1487 Simulations for Photocatalytic Materials 1597.1 Photocatalysis and Photocatalytic Reactions 1597.2 Photoresponsivity and Photocurrent from Simulations 1647.3 Simulation for Localized Surface Plasm on Resonance 1748 Simulations for Electrochemical Reactions 1958.1 Single-atom Catalysts 1958.2 Stability of Catalyst 1978.3 Electrochemical Reactions 199References 232Index 239

Ying Dai, PhD, is a full professor at the School of Physics at Shandong University. She received her PhD in 1998 from the department of Chemistry at Shandong University before working as a post-doctoral researcher at the State Key Laboratory of Rare Earth Materials at Peking University.Wei Wei, PhD, is an full professor at School of Physics at the Shandong University. He received his PhD from the same institution in 2011 and as a postdoc at Ulm University.Yandong Ma, PhD, is a full professor at Shandong University. He received his PhD in 2014 at Shandong University and as a postdoc at Jacobs University and Leipzig University.Chengwang Niu, PhD, is a full professor at Shandong University. He received his PhD in 2013 from Shandong University before completing a post-doctoral researcher at the Research Center Jülich Germany.

• Preface ix1 An Introduction to Density Functional Theory (DFT)and Derivatives 11.1 The Problem of a N-electron System 11.2 The Thomas–Fermi Theory for Electron Density 31.3 The First Hohenberg–Kohn Theorem 31.4 The Second Hohenberg–Kohn Theorem 51.5 The Kohn–Sham Equations 51.6 The Local Density Approximation(LDA) 71.7 The Generalized Gradient Approximation (GGA) 81.8 The LDA+U Method 81.9 The Heyd–Scuseria–Ernzerh of Density Functional 91.10 Introduction to k•p Perturbation Theory 112 New Physical Effects Based on Band Structure 172.1 Valley Physics 172.2 Rashba Effects 433 Ferromagnetic Order in Two-and One-Dimensional Materials 653.1 Intrinsic Ferromagnetic Order in 2D Materials 663.2 Intrinsic Ferromagnetic Order in 1D Molecular Nanowires 734 Two-Dimensional Topological States 814.1 Topological Insulators 824.2 Topological Crystalline Insulators 914.3 Quantum Anomalous Hall Effect 1034.4 Antiferromagnetic Topological Insulators 1074.5 Mixed Topological Semimetals 1135 Calculation of Excited-State Properties 1235.1 Green's Function Many-Body Perturbation Theory 1235.2 Excitonic Effects and Band Gap Renormalization in Two-Dimensional Materials 1305.3 Electron–Phonon Effects on the Excited-state Properties 1335.4 Nonlinear Optical Response 1365.5 Optical Properties of van der Waals Heterostructures of Two-Dimensional Materials 1376 Charge Carrier Dynamics from Simulations 1456.1 Time-Dependent Density Functional Theory and Nonadiabatic Molecular Dynamics 1456.2 Applications of TDDFT and NAMD in Two-Dimensional Materials 1487 Simulations for Photocatalytic Materials 1597.1 Photocatalysis and Photocatalytic Reactions 1597.2 Photoresponsivity and Photocurrent from Simulations 1647.3 Simulation for Localized Surface Plasm on Resonance 1748 Simulations for Electrochemical Reactions 1958.1 Single-atom Catalysts 1958.2 Stability of Catalyst 1978.3 Electrochemical Reactions 199References 232Index 239