TY  - BOOK
AU  - Fyra,Maria
ED  - Morgan & Claypool Publishers,
ED  - Institute of Physics (Great Britain),
TI  - Computational approaches in physics
T2  - [IOP release 3]
SN  - 9781681744179
AV  - QC6 .F973 2016eb
U1  - 530.1/594 23
PY  - 2016///]
CY  - San Rafael [California] (40 Oak Drive, San Rafael, CA, 94903, USA)
PB  - Morgan & Claypool Publishers
KW  - Physics
KW  - Methodology
KW  - Mathematical physics
KW  - Mathematical Physics
KW  - bicssc
KW  - SCIENCE / Physics / Mathematical & Computational
KW  - bisacsh
N1  - "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; Advanced students and researchers; Also available in print
N2  - 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
UR  - https://iopscience.iop.org/book/978-1-6817-4417-9
ER  -