Computational approaches in physics /
Fyra, Maria,
Computational approaches in physics / Maria Fyta. - 1 online resource (various pagings) : illustrations (some color). - [IOP release 3] IOP concise physics, 2053-2571 . - IOP (Series). Release 3. IOP concise physics. .
"Version: 20161001"--Title page verso. "A Morgan & Claypool publication as part of IOP Concise Physics"--Title page verso.
Includes bibliographical references.
Preface -- 1. Introduction -- 1.1. Computational physics 2. Quantum-mechanical methods -- 2.1. General remarks -- 2.2. The Hartree-Fock method -- 2.3. Post HF schemes -- 2.4. Density functional theory (DFT) -- 2.5. Time-dependent density functional theory (TDDFT) -- 2.6. Ab initio MD and electronic structure -- 2.7. Semi-empirical methods 3. Atomistic methods -- 3.1. Classical molecular dynamics -- 3.2. Setting environment conditions -- 3.3. Integration schemes -- 3.4. General remarks on MD 4. Classical potentials and force fields -- 4.1. Classical pair potentials -- 4.2. Multi-body reactive force fields -- 4.3. Force fields for biomolecules -- 4.4. Embedded atom method (EAM) -- 4.5. Water models 5. Mesoscopic particle methods -- 5.1. Simulation of fluids -- 5.2. Continuum methods -- 5.3. Dissipative particle dynamics -- 5.4. Lattice methods 6. The Monte Carlo method -- 6.1. Random numbers -- 6.2. Classical Monte Carlo -- 6.3. Quantum Monte Carlo (QMC) 7. Multiscale, hybrid, and coarse-grained methods -- 7.1. Coarse-graining -- 7.2. Multiscale or hybrid schemes 8. Other common aspects -- 8.1. Search and sampling of the configuration space, energy minimization -- 8.2. Free energy methods -- 8.3. Dealing with electrostatics/electrokinetics -- 8.4. Example codes.
Computational Approaches in Physics reviews computational schemes which are used in the simulations of physical systems. These range from very accurate ab initio techniques up to coarse-grained and mesoscopic schemes. The choice of the method is based on the desired accuracy and computational efficiency. A bottom-up approach is used to present the various simulation methods used in Physics, starting from the lower level and the most accurate methods, up to particle-based ones. The book outlines the basic theory underlying each technique and its complexity, addresses the computational implications and issues in the implementation, as well as present representative examples. A link to the most common computational codes, commercial or open source is listed in each chapter. The strengths and deficiencies of the variety of techniques discussed in this book are presented in detail and visualization tools commonly used to make the simulation data more comprehensive are also discussed. In the end, specific techniques are used as bridges across different disciplines. To this end, examples of different systems tackled with the same methods are presented. The appendices include elements of physical theory which are prerequisites in understanding the simulation methods.
Advanced students and researchers.
Mode of access: World Wide Web.
System requirements: Adobe Acrobat Reader.
Maria Fyta is a Junior Professor at the University of Stuttgart in the Institute for Computational Physics. Her research is focused on the interface of materials science and biophysical phenomena and belongs to the field of computational physics. Applications of this work can be purely technological, like MEMS/NEMS coatings and spin qubits or biotechnological, like ultra-fast DNA sequencing and biosensing. She received her PhD from the University of Crete in 2005 and did postdoctoral work at both Harvard University and the Technical University of Munich.
9781681744179 9781681744193
10.1088/978-1-6817-4417-9 doi
Physics--Methodology.
Mathematical physics.
Mathematical Physics.
SCIENCE / Physics / Mathematical & Computational.
QC6 / .F973 2016eb
530.1/594
Computational approaches in physics / Maria Fyta. - 1 online resource (various pagings) : illustrations (some color). - [IOP release 3] IOP concise physics, 2053-2571 . - IOP (Series). Release 3. IOP concise physics. .
"Version: 20161001"--Title page verso. "A Morgan & Claypool publication as part of IOP Concise Physics"--Title page verso.
Includes bibliographical references.
Preface -- 1. Introduction -- 1.1. Computational physics 2. Quantum-mechanical methods -- 2.1. General remarks -- 2.2. The Hartree-Fock method -- 2.3. Post HF schemes -- 2.4. Density functional theory (DFT) -- 2.5. Time-dependent density functional theory (TDDFT) -- 2.6. Ab initio MD and electronic structure -- 2.7. Semi-empirical methods 3. Atomistic methods -- 3.1. Classical molecular dynamics -- 3.2. Setting environment conditions -- 3.3. Integration schemes -- 3.4. General remarks on MD 4. Classical potentials and force fields -- 4.1. Classical pair potentials -- 4.2. Multi-body reactive force fields -- 4.3. Force fields for biomolecules -- 4.4. Embedded atom method (EAM) -- 4.5. Water models 5. Mesoscopic particle methods -- 5.1. Simulation of fluids -- 5.2. Continuum methods -- 5.3. Dissipative particle dynamics -- 5.4. Lattice methods 6. The Monte Carlo method -- 6.1. Random numbers -- 6.2. Classical Monte Carlo -- 6.3. Quantum Monte Carlo (QMC) 7. Multiscale, hybrid, and coarse-grained methods -- 7.1. Coarse-graining -- 7.2. Multiscale or hybrid schemes 8. Other common aspects -- 8.1. Search and sampling of the configuration space, energy minimization -- 8.2. Free energy methods -- 8.3. Dealing with electrostatics/electrokinetics -- 8.4. Example codes.
Computational Approaches in Physics reviews computational schemes which are used in the simulations of physical systems. These range from very accurate ab initio techniques up to coarse-grained and mesoscopic schemes. The choice of the method is based on the desired accuracy and computational efficiency. A bottom-up approach is used to present the various simulation methods used in Physics, starting from the lower level and the most accurate methods, up to particle-based ones. The book outlines the basic theory underlying each technique and its complexity, addresses the computational implications and issues in the implementation, as well as present representative examples. A link to the most common computational codes, commercial or open source is listed in each chapter. The strengths and deficiencies of the variety of techniques discussed in this book are presented in detail and visualization tools commonly used to make the simulation data more comprehensive are also discussed. In the end, specific techniques are used as bridges across different disciplines. To this end, examples of different systems tackled with the same methods are presented. The appendices include elements of physical theory which are prerequisites in understanding the simulation methods.
Advanced students and researchers.
Mode of access: World Wide Web.
System requirements: Adobe Acrobat Reader.
Maria Fyta is a Junior Professor at the University of Stuttgart in the Institute for Computational Physics. Her research is focused on the interface of materials science and biophysical phenomena and belongs to the field of computational physics. Applications of this work can be purely technological, like MEMS/NEMS coatings and spin qubits or biotechnological, like ultra-fast DNA sequencing and biosensing. She received her PhD from the University of Crete in 2005 and did postdoctoral work at both Harvard University and the Technical University of Munich.
9781681744179 9781681744193
10.1088/978-1-6817-4417-9 doi
Physics--Methodology.
Mathematical physics.
Mathematical Physics.
SCIENCE / Physics / Mathematical & Computational.
QC6 / .F973 2016eb
530.1/594
