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Atomistic Computer Simulations [[electronic resource] ] : A Practical Guide
| Atomistic Computer Simulations [[electronic resource] ] : A Practical Guide |
| Autore | Brazdova Veronika |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2013 |
| Descrizione fisica | 1 online resource (363 p.) |
| Disciplina | 539.70113 |
| Altri autori (Persone) | BowlerDavid R |
| Soggetto topico |
Atoms
Molecular dynamics -- Computer simulation Molecules Atoms - Computer simulation Molecular dynamics - Computer simulation Physics Human Anatomy & Physiology Health & Biological Sciences Physical Sciences & Mathematics Atomic Physics Animal Biochemistry |
| ISBN |
3-527-67183-8
3-527-67181-1 1-299-44871-2 3-527-67184-6 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Atomistic Computer Simulations; Contents; Preface; References; Color Plates; Part One The World at the Atomic Scale; 1 Atoms, Molecules and Crystals; 1.1 Length- and Timescales; 1.2 Electrons in an Atom; 1.3 Local Environment of an Atom; 1.3.1 Electrons; 1.3.2 Local Arrangement of Atoms; 1.4 Most Favorable Arrangement of Atoms; 1.4.1 The Concept of Total Energy; 1.4.2 Beyond the Total Energy; 1.4.3 The Most Stable Configuration; References; 2 Bonding; 2.1 Electronic Ground State; 2.2 Types of Bonds; 2.2.1 Covalent Bonding; 2.2.2 Ionic Bonding; 2.2.3 Metallic Bonding; 2.2.4 Hydrogen Bonding
2.2.5 Dispersion Bonding2.3 Bond Breaking and Creation; 2.4 Distortion of Bonds; References; 3 Chemical Reactions; 3.1 Chemical Equations; 3.2 Reaction Mechanisms; 3.3 Energetics of Chemical Reactions; 3.4 Every (Valence) Electron Counts; 3.5 The Energy Zoo; References; 4 What Exactly is Calculated?; 4.1 What Can Be Calculated?; 4.2 What Actually Happens?; 4.3 Models and Simulation Cells; 4.4 Energies; 4.5 Terms; 4.6 Liquid Iron: An Example; References; Part Two Introducing Equations to Describe the System; 5 Total Energy Minimization; 5.1 The Essential Nature of Minimization 5.2 Minimization Algorithms5.2.1 Steepest Descents; 5.2.2 Conjugate Gradients; 5.2.3 Quasi-Newton Methods; 5.2.4 Alternatives; 5.2.5 Exploring Landscapes; 5.2.6 Scaling and Computational Cost; 5.3 Optimize with Success; 5.3.1 Initial Configuration; 5.3.2 Initial Forces, Choice of Algorithm and Parameters; 5.3.3 Fixing Atoms; 5.3.4 Scaling with System Size; 5.4 Transition States; 5.5 Pseudokeywords; References; 6 Molecular Dynamics and Monte Carlo; 6.1 Equations of Motion; 6.2 Time and Timescales; 6.3 System Preparation and Equilibration 6.4 Conserving Temperature, Pressure, Volume or Other Variables6.5 Free Energies; 6.6 Monte Carlo Approaches; 6.7 Pseudokeywords for an MD Simulation; References; Part Three Describing Interactions Between Atoms; 7 Calculating Energies and Forces; 7.1 Forcefields; 7.1.1 Reliability and Transferability; 7.2 Electrostatics; 7.3 Electronic and Atomic Motion; 7.3.1 The Born-Oppenheimer Approximation; 7.3.2 Approximating the Electronic Many-Body Problem; 7.4 Electronic Excitations; References; 8 Electronic Structure Methods; 8.1 Hartree-Fock; 8.2 Going Beyond Hartree-Fock 8.3 Density Functional Theory8.4 Beyond DFT; 8.5 Basis Sets; 8.6 Semiempirical Methods; 8.7 Comparing Methods; References; 9 Density Functional Theory in Detail; 9.1 Independent Electrons; 9.2 Exchange-Correlation Functionals; 9.3 Representing the Electrons: Basis Sets; 9.3.1 Plane Waves; 9.3.2 Atomic-Like Orbitals; 9.4 Electron-Nuclear Interaction; 9.4.1 Pseudopotentials; 9.4.2 PAW; 9.4.3 Using All Electrons; 9.5 Solving the Electronic Ground State; 9.5.1 Charge Mixing and Electrostatics; 9.5.2 Metals and Occupancy; 9.6 Boundary Conditions and Reciprocal Space; 9.7 Difficult Problems 9.8 Pseudokeywords |
| Record Nr. | UNINA-9910139023003321 |
Brazdova Veronika
|
||
| Hoboken, : Wiley, 2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atomistic Computer Simulations : A Practical Guide
| Atomistic Computer Simulations : A Practical Guide |
| Autore | Brazdova Veronika |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2013 |
| Descrizione fisica | 1 online resource (363 p.) |
| Disciplina | 539.70113 |
| Altri autori (Persone) | BowlerDavid R |
| Soggetto topico |
Atoms
Molecular dynamics -- Computer simulation Molecules Atoms - Computer simulation Molecular dynamics - Computer simulation Physics Human Anatomy & Physiology Health & Biological Sciences Physical Sciences & Mathematics Atomic Physics Animal Biochemistry |
| ISBN |
3-527-67183-8
3-527-67181-1 1-299-44871-2 3-527-67184-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Atomistic Computer Simulations; Contents; Preface; References; Color Plates; Part One The World at the Atomic Scale; 1 Atoms, Molecules and Crystals; 1.1 Length- and Timescales; 1.2 Electrons in an Atom; 1.3 Local Environment of an Atom; 1.3.1 Electrons; 1.3.2 Local Arrangement of Atoms; 1.4 Most Favorable Arrangement of Atoms; 1.4.1 The Concept of Total Energy; 1.4.2 Beyond the Total Energy; 1.4.3 The Most Stable Configuration; References; 2 Bonding; 2.1 Electronic Ground State; 2.2 Types of Bonds; 2.2.1 Covalent Bonding; 2.2.2 Ionic Bonding; 2.2.3 Metallic Bonding; 2.2.4 Hydrogen Bonding
2.2.5 Dispersion Bonding2.3 Bond Breaking and Creation; 2.4 Distortion of Bonds; References; 3 Chemical Reactions; 3.1 Chemical Equations; 3.2 Reaction Mechanisms; 3.3 Energetics of Chemical Reactions; 3.4 Every (Valence) Electron Counts; 3.5 The Energy Zoo; References; 4 What Exactly is Calculated?; 4.1 What Can Be Calculated?; 4.2 What Actually Happens?; 4.3 Models and Simulation Cells; 4.4 Energies; 4.5 Terms; 4.6 Liquid Iron: An Example; References; Part Two Introducing Equations to Describe the System; 5 Total Energy Minimization; 5.1 The Essential Nature of Minimization 5.2 Minimization Algorithms5.2.1 Steepest Descents; 5.2.2 Conjugate Gradients; 5.2.3 Quasi-Newton Methods; 5.2.4 Alternatives; 5.2.5 Exploring Landscapes; 5.2.6 Scaling and Computational Cost; 5.3 Optimize with Success; 5.3.1 Initial Configuration; 5.3.2 Initial Forces, Choice of Algorithm and Parameters; 5.3.3 Fixing Atoms; 5.3.4 Scaling with System Size; 5.4 Transition States; 5.5 Pseudokeywords; References; 6 Molecular Dynamics and Monte Carlo; 6.1 Equations of Motion; 6.2 Time and Timescales; 6.3 System Preparation and Equilibration 6.4 Conserving Temperature, Pressure, Volume or Other Variables6.5 Free Energies; 6.6 Monte Carlo Approaches; 6.7 Pseudokeywords for an MD Simulation; References; Part Three Describing Interactions Between Atoms; 7 Calculating Energies and Forces; 7.1 Forcefields; 7.1.1 Reliability and Transferability; 7.2 Electrostatics; 7.3 Electronic and Atomic Motion; 7.3.1 The Born-Oppenheimer Approximation; 7.3.2 Approximating the Electronic Many-Body Problem; 7.4 Electronic Excitations; References; 8 Electronic Structure Methods; 8.1 Hartree-Fock; 8.2 Going Beyond Hartree-Fock 8.3 Density Functional Theory8.4 Beyond DFT; 8.5 Basis Sets; 8.6 Semiempirical Methods; 8.7 Comparing Methods; References; 9 Density Functional Theory in Detail; 9.1 Independent Electrons; 9.2 Exchange-Correlation Functionals; 9.3 Representing the Electrons: Basis Sets; 9.3.1 Plane Waves; 9.3.2 Atomic-Like Orbitals; 9.4 Electron-Nuclear Interaction; 9.4.1 Pseudopotentials; 9.4.2 PAW; 9.4.3 Using All Electrons; 9.5 Solving the Electronic Ground State; 9.5.1 Charge Mixing and Electrostatics; 9.5.2 Metals and Occupancy; 9.6 Boundary Conditions and Reciprocal Space; 9.7 Difficult Problems 9.8 Pseudokeywords |
| Record Nr. | UNINA-9910808585903321 |
|
Brazdova Veronika
|
||
| Hoboken, : Wiley, 2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||