包邮 计算物理学-第2版

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 statistical physics 　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-particle method 　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 hydrogen molecule 　9.4 orthonormalisation; conjugate gradient and rm-diis techniques 　9.5 implementation of the car-parrinello technique for pseudopotential 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 differential equations 　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-random numbers 　B3 nonuniform random number generators 　exercises 　references 　index