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Beautiful models : 70 years of exactly solved quantum many-body problems / Bill Sutherland
| Beautiful models : 70 years of exactly solved quantum many-body problems / Bill Sutherland |
| Autore | Sutherland, Bill |
| Pubbl/distr/stampa | River Edge, N.J. : World Scientific, c2004 |
| Descrizione fisica | xv, 381 p. : ill. (some col.) ; 24 cm |
| Disciplina | 530.14/4 |
| Soggetto topico | Many-body problem - Numerical solutions |
| ISBN | 9789812388971 (pbk.) |
| Classificazione |
LC QC174.17.P7
53.3.11 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991002858559707536 |
Sutherland, Bill
|
||
| River Edge, N.J. : World Scientific, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Density functional theory [[electronic resource] ] : a practical introduction / / David S. Sholl and Jan Steckel
| Density functional theory [[electronic resource] ] : a practical introduction / / David S. Sholl and Jan Steckel |
| Autore | Sholl David S |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2009 |
| Descrizione fisica | 1 online resource (252 p.) |
| Disciplina | 530.14/4 |
| Altri autori (Persone) | SteckelJanice A |
| Soggetto topico |
Density functionals
Mathematical physics Quantum chemistry |
| ISBN |
1-118-21104-9
1-282-13728-X 9786612137280 0-470-44771-0 0-470-44770-2 |
| Classificazione |
UL 2000
VE 5650 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
DENSITY FUNCTIONAL THEORY; CONTENTS; Preface; 1 What Is Density Functional Theory?; 1.1 How to Approach This Book; 1.2 Examples of DFT in Action; 1.2.1 Ammonia Synthesis by Heterogeneous Catalysis; 1.2.2 Embrittlement of Metals by Trace Impurities; 1.2.3 Materials Properties for Modeling Planetary Formation; 1.3 The Schrödinger Equation; 1.4 Density Functional Theory-From Wave Functions to Electron Density; 1.5 Exchange-Correlation Functional; 1.6 The Quantum Chemistry Tourist; 1.6.1 Localized and Spatially Extended Functions; 1.6.2 Wave-Function-Based Methods; 1.6.3 Hartree-Fock Method
1.6.4 Beyond Hartree-Fock1.7 What Can DFT Not Do?; 1.8 Density Functional Theory in Other Fields; 1.9 How to Approach This Book (Revisited); References; Further Reading; 2 DFT Calculations for Simple Solids; 2.1 Periodic Structures, Supercells, and Lattice Parameters; 2.2 Face-Centered Cubic Materials; 2.3 Hexagonal Close-Packed Materials; 2.4 Crystal Structure Prediction; 2.5 Phase Transformations; Exercises; Further Reading; Appendix Calculation Details; 3 Nuts and Bolts of DFT Calculations; 3.1 Reciprocal Space and k Points; 3.1.1 Plane Waves and the Brillouin Zone 3.1.2 Integrals in k Space3.1.3 Choosing k Points in the Brillouin Zone; 3.1.4 Metals-Special Cases in k Space; 3.1.5 Summary of k Space; 3.2 Energy Cutoffs; 3.2.1 Pseudopotentials; 3.3 Numerical Optimization; 3.3.1 Optimization in One Dimension; 3.3.2 Optimization in More than One Dimension; 3.3.3 What Do I Really Need to Know about Optimization?; 3.4 DFT Total Energies-An Iterative Optimization Problem; 3.5 Geometry Optimization; 3.5.1 Internal Degrees of Freedom; 3.5.2 Geometry Optimization with Constrained Atoms; 3.5.3 Optimizing Supercell Volume and Shape; Exercises; References Further ReadingAppendix Calculation Details; 4 DFT Calculations for Surfaces of Solids; 4.1 Importance of Surfaces; 4.2 Periodic Boundary Conditions and Slab Models; 4.3 Choosing k Points for Surface Calculations; 4.4 Classification of Surfaces by Miller Indices; 4.5 Surface Relaxation; 4.6 Calculation of Surface Energies; 4.7 Symmetric and Asymmetric Slab Models; 4.8 Surface Reconstruction; 4.9 Adsorbates on Surfaces; 4.9.1 Accuracy of Adsorption Energies; 4.10 Effects of Surface Coverage; Exercises; References; Further Reading; Appendix Calculation Details 5 DFT Calculations of Vibrational Frequencies5.1 Isolated Molecules; 5.2 Vibrations of a Collection of Atoms; 5.3 Molecules on Surfaces; 5.4 Zero-Point Energies; 5.5 Phonons and Delocalized Modes; Exercises; Reference; Further Reading; Appendix Calculation Details; 6 Calculating Rates of Chemical Processes Using Transition State Theory; 6.1 One-Dimensional Example; 6.2 Multidimensional Transition State Theory; 6.3 Finding Transition States; 6.3.1 Elastic Band Method; 6.3.2 Nudged Elastic Band Method; 6.3.3 Initializing NEB Calculations; 6.4 Finding the Right Transition States 6.5 Connecting Individual Rates to Overall Dynamics |
| Record Nr. | UNINA-9910146412203321 |
|
Sholl David S
|
||
| Hoboken, N.J., : Wiley, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Density functional theory [[electronic resource] ] : a practical introduction / / David S. Sholl and Jan Steckel
| Density functional theory [[electronic resource] ] : a practical introduction / / David S. Sholl and Jan Steckel |
| Autore | Sholl David S |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2009 |
| Descrizione fisica | 1 online resource (252 p.) |
| Disciplina | 530.14/4 |
| Altri autori (Persone) | SteckelJanice A |
| Soggetto topico |
Density functionals
Mathematical physics Quantum chemistry |
| ISBN |
1-118-21104-9
1-282-13728-X 9786612137280 0-470-44771-0 0-470-44770-2 |
| Classificazione |
UL 2000
VE 5650 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
DENSITY FUNCTIONAL THEORY; CONTENTS; Preface; 1 What Is Density Functional Theory?; 1.1 How to Approach This Book; 1.2 Examples of DFT in Action; 1.2.1 Ammonia Synthesis by Heterogeneous Catalysis; 1.2.2 Embrittlement of Metals by Trace Impurities; 1.2.3 Materials Properties for Modeling Planetary Formation; 1.3 The Schrödinger Equation; 1.4 Density Functional Theory-From Wave Functions to Electron Density; 1.5 Exchange-Correlation Functional; 1.6 The Quantum Chemistry Tourist; 1.6.1 Localized and Spatially Extended Functions; 1.6.2 Wave-Function-Based Methods; 1.6.3 Hartree-Fock Method
1.6.4 Beyond Hartree-Fock1.7 What Can DFT Not Do?; 1.8 Density Functional Theory in Other Fields; 1.9 How to Approach This Book (Revisited); References; Further Reading; 2 DFT Calculations for Simple Solids; 2.1 Periodic Structures, Supercells, and Lattice Parameters; 2.2 Face-Centered Cubic Materials; 2.3 Hexagonal Close-Packed Materials; 2.4 Crystal Structure Prediction; 2.5 Phase Transformations; Exercises; Further Reading; Appendix Calculation Details; 3 Nuts and Bolts of DFT Calculations; 3.1 Reciprocal Space and k Points; 3.1.1 Plane Waves and the Brillouin Zone 3.1.2 Integrals in k Space3.1.3 Choosing k Points in the Brillouin Zone; 3.1.4 Metals-Special Cases in k Space; 3.1.5 Summary of k Space; 3.2 Energy Cutoffs; 3.2.1 Pseudopotentials; 3.3 Numerical Optimization; 3.3.1 Optimization in One Dimension; 3.3.2 Optimization in More than One Dimension; 3.3.3 What Do I Really Need to Know about Optimization?; 3.4 DFT Total Energies-An Iterative Optimization Problem; 3.5 Geometry Optimization; 3.5.1 Internal Degrees of Freedom; 3.5.2 Geometry Optimization with Constrained Atoms; 3.5.3 Optimizing Supercell Volume and Shape; Exercises; References Further ReadingAppendix Calculation Details; 4 DFT Calculations for Surfaces of Solids; 4.1 Importance of Surfaces; 4.2 Periodic Boundary Conditions and Slab Models; 4.3 Choosing k Points for Surface Calculations; 4.4 Classification of Surfaces by Miller Indices; 4.5 Surface Relaxation; 4.6 Calculation of Surface Energies; 4.7 Symmetric and Asymmetric Slab Models; 4.8 Surface Reconstruction; 4.9 Adsorbates on Surfaces; 4.9.1 Accuracy of Adsorption Energies; 4.10 Effects of Surface Coverage; Exercises; References; Further Reading; Appendix Calculation Details 5 DFT Calculations of Vibrational Frequencies5.1 Isolated Molecules; 5.2 Vibrations of a Collection of Atoms; 5.3 Molecules on Surfaces; 5.4 Zero-Point Energies; 5.5 Phonons and Delocalized Modes; Exercises; Reference; Further Reading; Appendix Calculation Details; 6 Calculating Rates of Chemical Processes Using Transition State Theory; 6.1 One-Dimensional Example; 6.2 Multidimensional Transition State Theory; 6.3 Finding Transition States; 6.3.1 Elastic Band Method; 6.3.2 Nudged Elastic Band Method; 6.3.3 Initializing NEB Calculations; 6.4 Finding the Right Transition States 6.5 Connecting Individual Rates to Overall Dynamics |
| Record Nr. | UNINA-9910822436203321 |
|
Sholl David S
|
||
| Hoboken, N.J., : Wiley, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Introduction to modern methods of quantum many-body theory and their applications [[electronic resource] /] / editors, Adelchi Fabrocini, Stefano Fantoni, Eckhard Krotscheck
| Introduction to modern methods of quantum many-body theory and their applications [[electronic resource] /] / editors, Adelchi Fabrocini, Stefano Fantoni, Eckhard Krotscheck |
| Pubbl/distr/stampa | River Edge, NJ, : World Scientific, c2002 |
| Descrizione fisica | 1 online resource (428 p.) |
| Disciplina | 530.14/4 |
| Altri autori (Persone) |
FabrociniA
FantoniS (Stefano) KrotscheckEckhard |
| Collana | Series on advances in quantum many-body theory |
| Soggetto topico | Many-body problem |
| Soggetto genere / forma | Electronic books. |
| ISBN | 981-277-707-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS ; PREFACE ; Chapter 1 DENSITY FUNCTIONAL THEORY ; 1. Introduction ; 1.1. Units and notation ; 1.2. Hartree-Fock theory ; 1.3. Homogeneous electron gas ; 1.3.1. Free electrons ; 1.3.2. Exchange energy ; 2. What is density functional theory? ; 2.1. Hohenberg-Kohn theorem
2.2. A simple example: the Thomas-Fermi theory 2.2.1. Variational equation of Thomas-Fermi theory ; 2.2.2. Thomas-Fermi atom ; 2.2.3. An example ; 3. Kohn-Sham theory ; 3.1. Local density approximation ; 3.2. Spin and the local spin density approximation 3.3. The generalized gradient approximation 4. Numerical methods for the Kohn-Sham equation ; 4.0.1. Exact exchange ; 4.0.2. 0(N) methods ; 5. Some applications and limitations of DFT ; 5.1. Two examples of condensed matter ; 5.2. Vibrations ; 5.3. NMR chemical shifts 6. Limitations of DFT 7. Time-dependent density functional theory: the equations ; 7.1. Optical properties ; 7.1.1. f-sum rule ; 7.2. Methods to solve the TDDFT equations ; 7.2.1. Linear response formula ; 7.3. Dynamic polarizability ; 7.4. Dielectric function 8. TDDFT: numerical aspects 8.1. Configuration matrix method ; 8.2. Linear response method ; 8.3. Sternheimer method ; 8.4. Real time method ; 9. Applications of TDDFT ; 9.1. Simple metal clusters ; 9.2. Carbon structures ; 9.3. Diamond ; 9.4. Other applications 9.5. Limitations |
| Record Nr. | UNINA-9910458625303321 |
| River Edge, NJ, : World Scientific, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Introduction to modern methods of quantum many-body theory and their applications [[electronic resource] /] / editors, Adelchi Fabrocini, Stefano Fantoni, Eckhard Krotscheck
| Introduction to modern methods of quantum many-body theory and their applications [[electronic resource] /] / editors, Adelchi Fabrocini, Stefano Fantoni, Eckhard Krotscheck |
| Pubbl/distr/stampa | River Edge, NJ, : World Scientific, c2002 |
| Descrizione fisica | 1 online resource (428 p.) |
| Disciplina | 530.14/4 |
| Altri autori (Persone) |
FabrociniA
FantoniS (Stefano) KrotscheckEckhard |
| Collana | Series on advances in quantum many-body theory |
| Soggetto topico | Many-body problem |
| ISBN | 981-277-707-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS ; PREFACE ; Chapter 1 DENSITY FUNCTIONAL THEORY ; 1. Introduction ; 1.1. Units and notation ; 1.2. Hartree-Fock theory ; 1.3. Homogeneous electron gas ; 1.3.1. Free electrons ; 1.3.2. Exchange energy ; 2. What is density functional theory? ; 2.1. Hohenberg-Kohn theorem
2.2. A simple example: the Thomas-Fermi theory 2.2.1. Variational equation of Thomas-Fermi theory ; 2.2.2. Thomas-Fermi atom ; 2.2.3. An example ; 3. Kohn-Sham theory ; 3.1. Local density approximation ; 3.2. Spin and the local spin density approximation 3.3. The generalized gradient approximation 4. Numerical methods for the Kohn-Sham equation ; 4.0.1. Exact exchange ; 4.0.2. 0(N) methods ; 5. Some applications and limitations of DFT ; 5.1. Two examples of condensed matter ; 5.2. Vibrations ; 5.3. NMR chemical shifts 6. Limitations of DFT 7. Time-dependent density functional theory: the equations ; 7.1. Optical properties ; 7.1.1. f-sum rule ; 7.2. Methods to solve the TDDFT equations ; 7.2.1. Linear response formula ; 7.3. Dynamic polarizability ; 7.4. Dielectric function 8. TDDFT: numerical aspects 8.1. Configuration matrix method ; 8.2. Linear response method ; 8.3. Sternheimer method ; 8.4. Real time method ; 9. Applications of TDDFT ; 9.1. Simple metal clusters ; 9.2. Carbon structures ; 9.3. Diamond ; 9.4. Other applications 9.5. Limitations |
| Record Nr. | UNINA-9910784869303321 |
| River Edge, NJ, : World Scientific, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Introduction to modern methods of quantum many-body theory and their applications [[electronic resource] /] / editors, Adelchi Fabrocini, Stefano Fantoni, Eckhard Krotscheck
| Introduction to modern methods of quantum many-body theory and their applications [[electronic resource] /] / editors, Adelchi Fabrocini, Stefano Fantoni, Eckhard Krotscheck |
| Pubbl/distr/stampa | River Edge, NJ, : World Scientific, c2002 |
| Descrizione fisica | 1 online resource (428 p.) |
| Disciplina | 530.14/4 |
| Altri autori (Persone) |
FabrociniA
FantoniS (Stefano) KrotscheckEckhard |
| Collana | Series on advances in quantum many-body theory |
| Soggetto topico | Many-body problem |
| ISBN | 981-277-707-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS ; PREFACE ; Chapter 1 DENSITY FUNCTIONAL THEORY ; 1. Introduction ; 1.1. Units and notation ; 1.2. Hartree-Fock theory ; 1.3. Homogeneous electron gas ; 1.3.1. Free electrons ; 1.3.2. Exchange energy ; 2. What is density functional theory? ; 2.1. Hohenberg-Kohn theorem
2.2. A simple example: the Thomas-Fermi theory 2.2.1. Variational equation of Thomas-Fermi theory ; 2.2.2. Thomas-Fermi atom ; 2.2.3. An example ; 3. Kohn-Sham theory ; 3.1. Local density approximation ; 3.2. Spin and the local spin density approximation 3.3. The generalized gradient approximation 4. Numerical methods for the Kohn-Sham equation ; 4.0.1. Exact exchange ; 4.0.2. 0(N) methods ; 5. Some applications and limitations of DFT ; 5.1. Two examples of condensed matter ; 5.2. Vibrations ; 5.3. NMR chemical shifts 6. Limitations of DFT 7. Time-dependent density functional theory: the equations ; 7.1. Optical properties ; 7.1.1. f-sum rule ; 7.2. Methods to solve the TDDFT equations ; 7.2.1. Linear response formula ; 7.3. Dynamic polarizability ; 7.4. Dielectric function 8. TDDFT: numerical aspects 8.1. Configuration matrix method ; 8.2. Linear response method ; 8.3. Sternheimer method ; 8.4. Real time method ; 9. Applications of TDDFT ; 9.1. Simple metal clusters ; 9.2. Carbon structures ; 9.3. Diamond ; 9.4. Other applications 9.5. Limitations |
| Record Nr. | UNINA-9910810695803321 |
| River Edge, NJ, : World Scientific, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The Langevin and generalised Langevin approach to the dynamics of atomic, polymeric and colloidal systems [[electronic resource] /] / Ian Snook
| The Langevin and generalised Langevin approach to the dynamics of atomic, polymeric and colloidal systems [[electronic resource] /] / Ian Snook |
| Autore | Snook Ian |
| Pubbl/distr/stampa | Boston, : Elsevier, 2006 |
| Descrizione fisica | 1 online resource (321 p.) |
| Disciplina | 530.14/4 |
| Soggetto topico |
Langevin equations
Brownian movements Random dynamical systems Physics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-74716-1
9786610747160 0-08-046792-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; The Langevin and Generalised Langevin Approach to the Dynamics of Atomic, Polymeric and Colloidal Systems; Copyright page; Contents; Preface; Notation; A. Potential Energy Functions; B. Symbols Used; C. Operations; Chapter 1. Background, Mechanics and Statistical Mechanics; 1.1 Background; 1.2 The Mechanical Description of a System of Particles; 1.3 Summary; 1.4. Conclusions; References; Chapter 2. The Equation of Motion for a Typical Particle at Equilibrium:The Mori-Zwanzig Approach; 2.1 The Projection Operator; 2.2 The Generalised Langevin Equation
2.3 The Generalised Langevin Equation in Terms of the Velocity2.4 Equation of Motion for the Velocity Autocorrelation Function; 2.5 The Langevin Equation Derived from the Mori Approach: The Brownian Limit; 2.6 Generalisation to any Set of Dynamical Variables; 2.7 Memory Functions Derivation of Expressions for Linear Transport Coefficients; 2.8 Correlation Function Expression for the Coefficient of Newtonian Viscosity; 2.9 Summary; 2.10 Conclusions; References; Chapter 3. Approximate Methods to Calculate Correlation Functions and Mori-Zwanzig Memory Functions; 3.1 Taylor Series Expansion 3.2 Spectra3.3 Mori ́s Continued Fraction Method; 3.4 Use of Information Theory; 3.5 Perturbation Theories; 3.6 Mode Coupling Theory; 3.7 Macroscopic Hydrodynamic Theory; 3.8 Memory Functions Calculated by the Molecular-Dynamics Method; 3.9 Conclusions; References; Chapter 4. The Generalised Langevin Equation in Non-Equilibrium; 4.1 Derivation of Generalised Langevin Equation in Non-Equilibrium; 4.2 Langevin Equation for a Single Brownian Particle in a Shearing Fluid; 4.3 Conclusions; References; Chapter 5. The Langevin Equation and the Brownian Limit 5.1 A Dilute Suspension - One Large Particle in a Background5.2 Many-Body Langevin Equation; 5.3 Generalisation to Non-Equilibrium; 5.4 The Fokker-Planck Equation and the Diffusive Limit; 5.5 Approach to the Brownian Limit and Limitations; 5.6 Summary; 5.7 Conclusions; References; Chapter 6. Langevin and Generalised Langevin Dynamics; 6.1 Extensions of the GLE to Collections of Particles; 6.2 Numerical Solution of the Langevin Equation; 6.3 Higher-Order BD Schemes for the Langevin Equation; 6.4 Generalised Langevin Equation; 6.5 Systems in an External Field 6.6 Boundary Conditions in Simulations6.7 Conclusions; References; Chapter 7. Brownian Dynamics; 7.1 Fundamentals; 7.2 Calculation of Hydrodynamic Interactions; 7.3 Alternative Approaches to Treat Hydrodynamic Interactions; 7.4 Brownian Dynamics Algorithms; 7.5 Brownian Dynamics in a Shear Field; 7.6 Limitations of the BD Method; 7.7 Alternatives to BD Simulations; 7.8 Conclusions; References; Chapter 8. Polymer Dynamics; 8.1 Toxvaerd Approach; 8.2 Direct Use of Brownian Dynamics; 8.3 Rigid Systems; 8.4 Conclusions; References Chapter 9. Theories Based on Distribution Functions, Master Equations and Stochastic Equations |
| Record Nr. | UNINA-9910457244703321 |
|
Snook Ian
|
||
| Boston, : Elsevier, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The Langevin and generalised Langevin approach to the dynamics of atomic, polymeric and colloidal systems [[electronic resource] /] / Ian Snook
| The Langevin and generalised Langevin approach to the dynamics of atomic, polymeric and colloidal systems [[electronic resource] /] / Ian Snook |
| Autore | Snook Ian |
| Pubbl/distr/stampa | Boston, : Elsevier, 2006 |
| Descrizione fisica | 1 online resource (321 p.) |
| Disciplina | 530.14/4 |
| Soggetto topico |
Langevin equations
Brownian movements Random dynamical systems Physics |
| ISBN |
1-280-74716-1
9786610747160 0-08-046792-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; The Langevin and Generalised Langevin Approach to the Dynamics of Atomic, Polymeric and Colloidal Systems; Copyright page; Contents; Preface; Notation; A. Potential Energy Functions; B. Symbols Used; C. Operations; Chapter 1. Background, Mechanics and Statistical Mechanics; 1.1 Background; 1.2 The Mechanical Description of a System of Particles; 1.3 Summary; 1.4. Conclusions; References; Chapter 2. The Equation of Motion for a Typical Particle at Equilibrium:The Mori-Zwanzig Approach; 2.1 The Projection Operator; 2.2 The Generalised Langevin Equation
2.3 The Generalised Langevin Equation in Terms of the Velocity2.4 Equation of Motion for the Velocity Autocorrelation Function; 2.5 The Langevin Equation Derived from the Mori Approach: The Brownian Limit; 2.6 Generalisation to any Set of Dynamical Variables; 2.7 Memory Functions Derivation of Expressions for Linear Transport Coefficients; 2.8 Correlation Function Expression for the Coefficient of Newtonian Viscosity; 2.9 Summary; 2.10 Conclusions; References; Chapter 3. Approximate Methods to Calculate Correlation Functions and Mori-Zwanzig Memory Functions; 3.1 Taylor Series Expansion 3.2 Spectra3.3 Mori ́s Continued Fraction Method; 3.4 Use of Information Theory; 3.5 Perturbation Theories; 3.6 Mode Coupling Theory; 3.7 Macroscopic Hydrodynamic Theory; 3.8 Memory Functions Calculated by the Molecular-Dynamics Method; 3.9 Conclusions; References; Chapter 4. The Generalised Langevin Equation in Non-Equilibrium; 4.1 Derivation of Generalised Langevin Equation in Non-Equilibrium; 4.2 Langevin Equation for a Single Brownian Particle in a Shearing Fluid; 4.3 Conclusions; References; Chapter 5. The Langevin Equation and the Brownian Limit 5.1 A Dilute Suspension - One Large Particle in a Background5.2 Many-Body Langevin Equation; 5.3 Generalisation to Non-Equilibrium; 5.4 The Fokker-Planck Equation and the Diffusive Limit; 5.5 Approach to the Brownian Limit and Limitations; 5.6 Summary; 5.7 Conclusions; References; Chapter 6. Langevin and Generalised Langevin Dynamics; 6.1 Extensions of the GLE to Collections of Particles; 6.2 Numerical Solution of the Langevin Equation; 6.3 Higher-Order BD Schemes for the Langevin Equation; 6.4 Generalised Langevin Equation; 6.5 Systems in an External Field 6.6 Boundary Conditions in Simulations6.7 Conclusions; References; Chapter 7. Brownian Dynamics; 7.1 Fundamentals; 7.2 Calculation of Hydrodynamic Interactions; 7.3 Alternative Approaches to Treat Hydrodynamic Interactions; 7.4 Brownian Dynamics Algorithms; 7.5 Brownian Dynamics in a Shear Field; 7.6 Limitations of the BD Method; 7.7 Alternatives to BD Simulations; 7.8 Conclusions; References; Chapter 8. Polymer Dynamics; 8.1 Toxvaerd Approach; 8.2 Direct Use of Brownian Dynamics; 8.3 Rigid Systems; 8.4 Conclusions; References Chapter 9. Theories Based on Distribution Functions, Master Equations and Stochastic Equations |
| Record Nr. | UNINA-9910784596303321 |
|
Snook Ian
|
||
| Boston, : Elsevier, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The Langevin and generalised Langevin approach to the dynamics of atomic, polymeric and colloidal systems / / Ian Snook
| The Langevin and generalised Langevin approach to the dynamics of atomic, polymeric and colloidal systems / / Ian Snook |
| Autore | Snook Ian |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Boston, : Elsevier, 2006 |
| Descrizione fisica | 1 online resource (321 p.) |
| Disciplina |
530.14/4
530.144 |
| Soggetto topico |
Langevin equations
Brownian movements Random dynamical systems Physics |
| ISBN |
1-280-74716-1
9786610747160 0-08-046792-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; The Langevin and Generalised Langevin Approach to the Dynamics of Atomic, Polymeric and Colloidal Systems; Copyright page; Contents; Preface; Notation; A. Potential Energy Functions; B. Symbols Used; C. Operations; Chapter 1. Background, Mechanics and Statistical Mechanics; 1.1 Background; 1.2 The Mechanical Description of a System of Particles; 1.3 Summary; 1.4. Conclusions; References; Chapter 2. The Equation of Motion for a Typical Particle at Equilibrium:The Mori-Zwanzig Approach; 2.1 The Projection Operator; 2.2 The Generalised Langevin Equation
2.3 The Generalised Langevin Equation in Terms of the Velocity2.4 Equation of Motion for the Velocity Autocorrelation Function; 2.5 The Langevin Equation Derived from the Mori Approach: The Brownian Limit; 2.6 Generalisation to any Set of Dynamical Variables; 2.7 Memory Functions Derivation of Expressions for Linear Transport Coefficients; 2.8 Correlation Function Expression for the Coefficient of Newtonian Viscosity; 2.9 Summary; 2.10 Conclusions; References; Chapter 3. Approximate Methods to Calculate Correlation Functions and Mori-Zwanzig Memory Functions; 3.1 Taylor Series Expansion 3.2 Spectra3.3 Mori ́s Continued Fraction Method; 3.4 Use of Information Theory; 3.5 Perturbation Theories; 3.6 Mode Coupling Theory; 3.7 Macroscopic Hydrodynamic Theory; 3.8 Memory Functions Calculated by the Molecular-Dynamics Method; 3.9 Conclusions; References; Chapter 4. The Generalised Langevin Equation in Non-Equilibrium; 4.1 Derivation of Generalised Langevin Equation in Non-Equilibrium; 4.2 Langevin Equation for a Single Brownian Particle in a Shearing Fluid; 4.3 Conclusions; References; Chapter 5. The Langevin Equation and the Brownian Limit 5.1 A Dilute Suspension - One Large Particle in a Background5.2 Many-Body Langevin Equation; 5.3 Generalisation to Non-Equilibrium; 5.4 The Fokker-Planck Equation and the Diffusive Limit; 5.5 Approach to the Brownian Limit and Limitations; 5.6 Summary; 5.7 Conclusions; References; Chapter 6. Langevin and Generalised Langevin Dynamics; 6.1 Extensions of the GLE to Collections of Particles; 6.2 Numerical Solution of the Langevin Equation; 6.3 Higher-Order BD Schemes for the Langevin Equation; 6.4 Generalised Langevin Equation; 6.5 Systems in an External Field 6.6 Boundary Conditions in Simulations6.7 Conclusions; References; Chapter 7. Brownian Dynamics; 7.1 Fundamentals; 7.2 Calculation of Hydrodynamic Interactions; 7.3 Alternative Approaches to Treat Hydrodynamic Interactions; 7.4 Brownian Dynamics Algorithms; 7.5 Brownian Dynamics in a Shear Field; 7.6 Limitations of the BD Method; 7.7 Alternatives to BD Simulations; 7.8 Conclusions; References; Chapter 8. Polymer Dynamics; 8.1 Toxvaerd Approach; 8.2 Direct Use of Brownian Dynamics; 8.3 Rigid Systems; 8.4 Conclusions; References Chapter 9. Theories Based on Distribution Functions, Master Equations and Stochastic Equations |
| Record Nr. | UNINA-9910823047403321 |
|
Snook Ian
|
||
| Boston, : Elsevier, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Microscopic Quantum Many-Body Theories and Their Applications [[electronic resource] ] : Proceedings of a European Summer School, Held at Valencia, Spain, 8–19 September 1997 / / edited by Jesus Navarro, Artur Polls
| Microscopic Quantum Many-Body Theories and Their Applications [[electronic resource] ] : Proceedings of a European Summer School, Held at Valencia, Spain, 8–19 September 1997 / / edited by Jesus Navarro, Artur Polls |
| Edizione | [1st ed. 1998.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 1998 |
| Descrizione fisica | 1 online resource (XIII, 386 p. 4 illus.) |
| Disciplina | 530.14/4 |
| Collana | Lecture Notes in Physics |
| Soggetto topico |
Atoms
Physics Physical chemistry Quantum computers Spintronics Quantum physics Atomic, Molecular, Optical and Plasma Physics Physical Chemistry Mathematical Methods in Physics Numerical and Computational Physics, Simulation Quantum Information Technology, Spintronics Quantum Physics |
| ISBN | 3-540-69787-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | The coupled cluster method -- Atomic and molecular applications of the coupled cluster method -- A thermal cluster-cumulant theory -- Correlated basis function theory for fermion systems -- Inhomogeneous quantum liquids: Statics, dynamics, and thermodynamics -- Some applications of correlated basis function theories in finite and infinite nuclear systems -- Monte carlo methods in quantum many-body theories -- Monte carlo calculations of nuclei -- Diffusion Monte Carlo for excited states: Application to liquid helium. |
| Record Nr. | UNINA-9910257403203321 |
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 1998 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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