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计算物理学(第二版 英文版)[(荷)蒂森 著] 2011年版

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计算物理学(第二版 英文版)
出版时间:2011年版
内容简介
  This Second Edition has been fully updated. The wide range oftopics covered inthe First Edition has been extended with newchapters on finite element methodsand lattice Boltzmann simulation.New sections have been added to the chapters ondensity functionaltheory, quantum molecular dynamics, Monte Carlo simulationanddiagonalisation of one-dimensional quantum systems.The book covers many different areas of physics research anddifferent computa-tional methodologies, with an emphasis oncondensed matter physics and physicalchemistry. It includescomputational methods such as Monte Carlo and moleculardynamics,various electronic structure methodologies, methods for solvingpar-tial differential equations, and lattice gauge theory.Throughout the book, therelations between the methods used indifferent fields of physics are emphas-ised. Several new programsare described and these can be downloadedfromwww.cambridge.org/9780521833462The book requires a background in elementary programming,numerical analysisand field theory, as well as undergraduateknowledge of condensed matter theoryand statistical physics. Itwill be of interest to graduate students and researchersintheoretical, computational and experimental physics.Jos THIJSSENis a lecturer at the Kavli Institute of Nanoscience at DelftUniversityof Technology.
目录
preface to the first edition
preface to the second edition
1 introduction
 1.1 physics and computational physics
 1.2 classical mechanics and statistical mechanics
 1.3 stochastic simulations
 1.4 electrodynamics and hydrodynamics
 1.5 quantum mechanics
 1.6 relations between quantum mechanics and classical statisticalphysics
 1.7 quantum molecular dynamics
 1.8 quantum field theory
 1.9 about this book
 exercises
 references
2 quantum scattering with a spherically symmetric
 potential
 2.1 introduction
 2.2 a program for calculating cross sections
 2.3 calculation of scattering cross sections
 exercises
 references
3 the variational method for the schr'odinger equation
 3.1 variational calculus
 3.2 examples of variational calculations
 3.3 solution of the generalised eigenvalue problem
 3.4 perturbation theory and variational calculus
 exercises
 references
4 the hartree-fock method
 4.1 introduction
 4.2 the bom-oppenheimer approximation and the independent-particlemethod
 4.3 the helium atom
 4.4 many-electron systems and the slater determinant
 4.5 self-consistency and exchange: hartree-fock theory
 4.6 basis functions
 4.7 the structure of a hartree-fock computer program
 4.8 integrals involving gaussian functions
 4.9 applications and results
 4.10 improving upon the hartree-fock approximation
 exercises
 references
5 density functional theory
 5.1 introduction
 5.2 the local density approximation
 5.3 exchange and correlation: a closer look
 5.4 beyond dft: one- and two-particle excitations
 5.5 a density functional program for the helium atom
 5.6 applications and results
 exercises
 references
6 solving the schriodinger equation in periodic solids
 6.1 introduction: definitions
 6.2 band structures and bloch's theorem
 6.3 approximations
 6.4 band structure methods and basis functions
 6.5 augmented plane wave'methods
 6.6 the linearised apw (lapw) method
 6.7 the pseudopotential method
 6.8 extracting information from band structures
 6.9 some additional remarks
 6.10 other band methods
 exercises
 references
7 classical equilibrium statistical mechanics
 7.1 basic theory
 7.2 examples of statistical models; phase transitions
 7.3 phase transitions
 7.4 determination of averages in simulations
 exercises
 references
8 Molecular dynamics simulations
 8.1 introduction
 8.2 molecular dynamics at constant energy
 8.3 a molecular dynamics simulation program for argon
 8.4 integration methods: symplectic integrators
 8.5 molecular dynamics methods for different ensembles
 8.6 molecular systems
 8.7 long-range interactions
 8.8 langevin dynamics simulation
 8.9 dynamical quantities: nonequilibrium molecular dynamics
 exercises
 references
9 quantum molecular dynamics
 9.1 introduction
 9.2 the molecular dynamics method
 9.3 an example: quantum molecular dynamics for the hydrogenmolecule
 9.4 orthonormalisation; conjugate gradient and rm-diistechniques
 9.5 implementation of the car-parrinello technique forpseudopotential dft
 exercises
 references
10 the monte carlo method
 10.1 introduction
 10.2 monte carlo integration
 10.3 importance sampling through markov chains
 10.4 other ensembles
 10.5 estimation of free energy and chemical potential
 10.6 further applications and monte carlo methods
 10.7 the temperature of a finite system
 exercises
 references
11 transfer matrix and diagonalisation of spin chains
 11.1 introduction
 11.2 the one-dimensional ising model and the transfer matrix
 11.3 two-dimensional spin models
 11.4 more complicated models
 11.5 'exact' diagonalisation of quantum chains
 11.6 quantum renormalisation in real space
 11.7 the density matrix renormalisation group method
 exercises
 references
12 quantum monte carlo methods
 12.1 introduction
 12.2 the variational monte carlo method
 12.3 diffusion monte carlo
 12.4 path-integral monte carlo
 12.5 quantum monte carlo on a lattice
 12.6 the monte carlo transfer matrix method
 exercises
 references
13 the finite element method for partial differentialequations
 13.1 introduction
 13.2 the poisson equation
 13.3 linear elasticity
 13.4 error estimators
 13.5 local refinement
 13.6 dynamical finite element method
 13.7 concurrent coupling of length scales: fem and md
 exercises
 references
14 the lattice boltzmann method for fluid dynamics
 14.1 introduction
 14.2 derivation of the navier-stokes equations
 14.3 the lattice boltzmann model
 14.4 additional remarks
 14.5 derivation of the navier-stokes equation from the
 lattice boltzmann model
 exercises
 references
15 computational methods for lattice field theories
 15.1 introduction
 15.2 quantum field theory
 15.3 interacting fields and renormalisation
 15.4 algorithms for lattice field theories
 15.5 reducing critical slowing down
 15.6 comparison of algorithms for scalar field theory
 15.7 gauge field theories
 exercises
 references
16 high performance computing and parallelism
 16.1 introduction
 16.2 pipelining
 16.3 parallelism
 16.4 parallel algorithms for molecular dynamics
 references
Appendix a numerical methods
 A1 about numerical methods
 A2 iterative procedures for special functions
 A3 finding the root of a function
 A4 finding the optimum of a function
 A5 discretisation
 A6 numerical quadratures
 A7 differential equations
 A8 linear algebra problems
 A9 the fast fourier transform
 exercises
 references
 appendix b random number generators
 B1 random numbers and pseudo-random numbers
 B2 random number generators and properties of pseudo-randomnumbers
 B3 nonuniform random number generators
 exercises
 references
 index

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