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1.

図書

図書
Tadeusz Iwaniec and Gaven Martin
出版情報: Oxford : Clarendon Press , New York : Oxford University Press, 2001  xv, 552 p. ; 25 cm
シリーズ名: Oxford mathematical monographs
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2.

図書

図書
Franz J. Vesely
出版情報: New York : Kluwer Academic/Plenum Publishers, c2001  xvi, 259 p. ; 26 cm
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目次情報: 続きを見る
The Three Pillars of Computational Physics / I:
Finite Differences / 1:
Interpolation Formulae / 1.1:
NGF Interpolation / 1.1.1:
NGB Interpolation / 1.1.2:
ST Interpolation / 1.1.3:
Difference Quotients / 1.2:
DNGF Formulae / 1.2.1:
DNGB Formulae / 1.2.2:
DST Formulae / 1.2.3:
Finite Differences in Two Dimensions / 1.3:
Sample Applications / 1.4:
Classical Point Mechanics / 1.4.1:
Diffusion and Thermal Conduction / 1.4.2:
Linear Algebra / 2:
Exact Methods / 2.1:
Gauss Elimination and Back Substitution / 2.1.1:
Simplifying Matrices: The Householder Transformation / 2.1.2:
LU Decomposition / 2.1.3:
Tridiagonal Matrices: Recursion Method / 2.1.4:
Iterative Methods / 2.2:
Jacobi Relaxation / 2.2.1:
Gauss-Seidel Relaxation (GSR) / 2.2.2:
Successive Over-Relaxation (SOR) / 2.2.3:
Alternating Direction Implicit Method (ADI) / 2.2.4:
Conjugate Gradient Method (CG) / 2.2.5:
Eigenvalues and Eigenvectors / 2.3:
Largest Eigenvalue and Related Eigenvector / 2.3.1:
Arbitrary Eigenvalue/-vector: Inverse Iteration / 2.3.2:
Potential Equation / 2.4:
Electronic Orbitals / 2.4.3:
Stochastics / 3:
Equidistributed Random Variates / 3.1:
Linear Congruential Generators / 3.1.1:
Shift Register Generators / 3.1.2:
Other Distributions / 3.2:
Fundamentals / 3.2.1:
Transformation Method / 3.2.2:
Generalized Transformation Method / 3.2.3:
Rejection Method / 3.2.4:
Multivariate Gaussian Distribution / 3.2.5:
Equidistribution in Orientation Space / 3.2.6:
Random Sequences / 3.3:
Markov Processes / 3.3.1:
Autoregressive Processes / 3.3.3:
Wiener-Levy Process / 3.3.4:
Markov Chains and the Monte Carlo method / 3.3.5:
Stochastic Optimization / 3.4:
Simulated Annealing / 3.4.1:
Genetic Algorithms / 3.4.2:
Everything Flows / II:
Ordinary Differential Equations / 4:
Initial Value Problems of First Order / 4.1:
Euler-Cauchy Algorithm / 4.1.1:
Stability and Accuracy of Difference Schemes / 4.1.2:
Explicit Methods / 4.1.3:
Implicit Methods / 4.1.4:
Predictor-Corrector Method / 4.1.5:
Runge-Kutta Method / 4.1.6:
Extrapolation Method / 4.1.7:
Initial Value Problems of Second Order / 4.2:
Verlet Method / 4.2.1:
Nordsieck Formulation of the PC Method / 4.2.2:
Symplectic Algorithms / 4.2.4:
Numerov's Method / 4.2.6:
Boundary Value Problems / 4.3:
Shooting Method / 4.3.1:
Relaxation Method / 4.3.2:
Partial Differential Equations / 5:
Initial Value Problems I (Hyperbolic) / 5.1:
FTCS Scheme; Stability Analysis / 5.1.1:
Lax Scheme / 5.1.2:
Leapfrog Scheme (LF) / 5.1.3:
Lax-Wendroff Scheme (LW) / 5.1.4:
Lax and Lax-Wendroff in Two Dimensions / 5.1.5:
Initial Value Problems II (Parabolic) / 5.2:
FTCS Scheme / 5.2.1:
Implicit Scheme of First Order / 5.2.2:
Crank-Nicholson Scheme (CN) / 5.2.3:
Dufort-Frankel Scheme (DF) / 5.2.4:
Boundary Value Problems: Elliptic DE / 5.3:
Relaxation and Multigrid Techniques / 5.3.1:
ADI Method for the Potential Equation / 5.3.2:
Fourier Transform Method (FT) / 5.3.3:
Cyclic Reduction (CR) / 5.3.4:
Anchors Aweigh / III:
Simulation and Statistical Mechanics / 6:
Model Systems of Statistical Mechanics / 6.1:
A Nutshellfull of Fluids and Solids / 6.1.1:
Tricks of the Trade / 6.1.2:
Monte Carlo Method / 6.2:
Molecular Dynamics Simulation / 6.3:
Hard Spheres / 6.3.1:
Continuous Potentials / 6.3.2:
Beyond Basic Molecular Dynamics / 6.3.3:
Evaluation of Simulation Experiments / 6.4:
Pair Correlation Function / 6.4.1:
Autocorrelation Functions / 6.4.2:
Particles and Fields / 6.5:
Ewald summation / 6.5.1:
Particle-Mesh Methods (PM and P3M) / 6.5.2:
Stochastic Dynamics / 6.6:
Quantum Mechanical Simulation / 7:
Diffusion Monte Carlo (DMC) / 7.1:
Path Integral Monte Carlo (PIMC) / 7.2:
Wave Packet Dynamics (WPD) / 7.3:
Density Functional Molecular Dynamics (DFMD) / 7.4:
Hydrodynamics / 8:
Compressible Flow without Viscosity / 8.1:
Explicit Eulerian Methods / 8.1.1:
Particle-in-Cell Method (PIC) / 8.1.2:
Smoothed Particle Hydrodynamics (SPH) / 8.1.3:
Incompressible Flow with Viscosity / 8.2:
Vorticity Method / 8.2.1:
Pressure Method / 8.2.2:
Free Surfaces: Marker-and-Cell Method (MAC) / 8.2.3:
Lattice Gas Models for Hydrodynamics / 8.3:
Lattice Gas Cellular Automata / 8.3.1:
The Lattice Boltzmann Method / 8.3.2:
Direct Simulation Monte Carlo / Bird method / 8.4:
Appendixes
Machine Errors / A:
Discrete Fourier Transformation / B:
Fast Fourier Transform (FFT) / B.1:
Bibliography
Index
The Three Pillars of Computational Physics / I:
Finite Differences / 1:
Interpolation Formulae / 1.1:
3.

図書

図書
Parviz Moin
出版情報: Cambridge : Cambridge University Press, 2001  xiv, 209 p. ; 26 cm
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目次情報: 続きを見る
Preface
Interpolation / 1:
Lagrange Polynomial Interpolation / 1.1:
Cubic Spline Interpolation / 1.2:
Exercises
Further Reading
Numerical Differentiation--Finite Differences / 2:
Construction of Difference Formulas Using Taylor Series / 2.1:
A General Technique for Construction of Finite Difference Schemes / 2.2:
An Alternative Measure for the Accuracy of Finite Differences / 2.3:
Pade Approximations / 2.4:
Non-Uniform Grids / 2.5:
Numerical Integration / 3:
Trapezoidal and Simpson's Rules / 3.1:
Error Analysis / 3.2:
Trapezoidal Rule with End-Correction / 3.3:
Romberg Integration and Richardson Extrapolation / 3.4:
Adaptive Quadrature / 3.5:
Gauss Quadrature / 3.6:
Numerical Solution of Ordinary Differential Equations / 4:
Initial Value Problems / 4.1:
Numerical Stability / 4.2:
Stability Analysis for the Euler Method / 4.3:
Implicit or Backward Euler / 4.4:
Numerical Accuracy Revisited / 4.5:
Trapezoidal Method / 4.6:
Linearization for Implicit Methods / 4.7:
Runge--Kutta Methods / 4.8:
Multi-Step Methods / 4.9:
System of First-Order Ordinary Differential Equations / 4.10:
Boundary Value Problems / 4.11:
Shooting Method / 4.11.1:
Direct Methods / 4.11.2:
Numerical Solution of Partial Differential Equations / 5:
Semi-Discretization / 5.1:
von Neumann Stability Analysis / 5.2:
Modified Wavenumber Analysis / 5.3:
Implicit Time Advancement / 5.4:
Accuracy via Modified Equation / 5.5:
Du Fort--Frankel Method: An Inconsistent Scheme / 5.6:
Multi-Dimensions / 5.7:
Implicit Methods in Higher Dimensions / 5.8:
Approximate Factorization / 5.9:
Stability of the Factored Scheme / 5.9.1:
Alternating Direction Implicit Methods / 5.9.2:
Mixed and Fractional Step Methods / 5.9.3:
Elliptic Partial Differential Equations / 5.10:
Iterative Solution Methods / 5.10.1:
The Point Jacobi Method / 5.10.2:
Gauss--Seidel Method / 5.10.3:
Successive Over Relaxation Scheme / 5.10.4:
Multigrid Acceleration / 5.10.5:
Discrete Transform Methods / 6:
Fourier Series / 6.1:
Discrete Fourier Series / 6.1.1:
Fast Fourier Transform / 6.1.2:
Fourier Transform of a Real Function / 6.1.3:
Discrete Fourier Series in Higher Dimensions / 6.1.4:
Discrete Fourier Transform of a Product of Two Functions / 6.1.5:
Discrete Sine and Cosine Transforms / 6.1.6:
Applications of Discrete Fourier Series / 6.2:
Direct Solution of Finite Differenced Elliptic Equations / 6.2.1:
Differentiation of a Periodic Function Using Fourier Spectral Method / 6.2.2:
Numerical Solution of Linear, Constant Coefficient Differential Equations with Periodic Boundary Conditions / 6.2.3:
Matrix Operator for Fourier Spectral Numerical Differentiation / 6.3:
Discrete Chebyshev Transform and Applications / 6.4:
Numerical Differentiation Using Chebyshev Polynomials / 6.4.1:
Quadrature Using Chebyshev Polynomials / 6.4.2:
Matrix Form of Chebyshev Collocation Derivative / 6.4.3:
A Review of Linear Algebra / A:
Vectors, Matrices and Elementary Operations / A.1:
System of Linear Algebraic Equations / A.2:
Effects of Round-off Error / A.2.1:
Operations Counts / A.3:
Eigenvalues and Eigenvectors / A.4:
Index
Preface
Interpolation / 1:
Lagrange Polynomial Interpolation / 1.1:
4.

図書

図書
R.H. Wagoner, J.-L. Chenot
出版情報: Cambridge : Cambridge University Press, 2001  xiii, 376 p. ; 27 cm
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5.

図書

図書
William H. Press ... [et al.]
出版情報: Cambridge [England] ; New York, NY, USA : Cambridge University Press, 2002  xxviii, 1002 p. ; 26 cm.
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6.

図書

図書
Parviz Moin
出版情報: Cambridge : Cambridge University Press, 2010  xiv, 241 p. ; 26 cm
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目次情報: 続きを見る
Preface to the Second Edition
Preface to the First Edition
Interpolation / 1:
Lagrange Polynomial Interpolation / 1.1:
Cubic Spline Interpolation / 1.2:
Exercises
Further Reading
Numerical Differentiation - Finite Differences / 2:
Construction of Difference Formulas Using Taylor Series / 2.1:
A General Technique for Construction of Finite Difference Schemes / 2.2:
An Alternative Measure for the Accuracy of Finite Differences / 2.3:
Padé Approximations / 2.4:
Non-Uniform Grids / 2.5:
Numerical Integration / 3:
Trapezoidal and Simpson's Rules / 3.1:
Error Analysis / 3.2:
Trapezoidal Rule with End-Correction / 3.3:
Romberg Integration and Richardson Extrapolation / 3.4:
Adaptive Quadrature / 3.5:
Gauss Quadrature / 3.6:
Numerical Solution of Ordinary Differential Equations / 4:
Initial Value Problems / 4.1:
Numerical Stability / 4.2:
Stability Analysis for the Euler Method / 4.3:
Implicit or Backward Euler / 4.4:
Numerical Accuracy Revisited / 4.5:
Trapezoidal Method / 4.6:
Linearization for Implicit Methods / 4.7:
Runge-Kutta Methods / 4.8:
Multi-Step Methods / 4.9:
System of First-Order Ordinary Differential Equations / 4.10:
Boundary Value Problems / 4.11:
Shooting Method / 4.11.1:
Direct Methods / 4.11.2:
Numerical Solution of Partial Differential Equations / 5:
Semi-Discretization / 5.1:
von Neumann Stability Analysis / 5.2:
Modified Wavenumber Analysis / 5.3:
Implicit Time Advancement / 5.4:
Accuracy via Modified Equation / 5.5:
Du Fort-Frankel Method: An Inconsistent Scheme / 5.6:
Multi-Dimensions / 5.7:
Implicit Methods in Higher Dimensions / 5.8:
Approximate Factorization / 5.9:
Stability of the Factored Scheme / 5.9.1:
Alternating Direction Implicit Methods / 5.9.2:
Mixed and Fractional Step Methods / 5.9.3:
Elliptic Partial Differential Equations / 5.10:
Iterative Solution Methods / 5.10.1:
The Point Jacobi Method / 5.10.2:
Gauss-Seidel Method / 5.10.3:
Successive Over Relaxation Scheme / 5.10.4:
Multigrid Acceleration / 5.10.5:
Discrete Transform Methods / 6:
Fourier Series / 6.1:
Discrete Fourier Series / 6.1.1:
Fast Fourier Transform / 6.1.2:
Fourier Transform of a Real Function / 6.1.3:
Discrete Fourier Series in Higher Dimensions / 6.1.4:
Discrete Fourier Transform of a Product of Two Functions / 6.1.5:
Discrete Sine and Cosine Transforms / 6.1.6:
Applications of Discrete Fourier Series / 6.2:
Direct Solution of Finite Differenced Elliptic Equations / 6.2.1:
Differentiation of a Periodic Function Using Fourier Spectral Method / 6.2.2:
Numerical Solution of Linear, Constant Coefficient Differential Equations with Periodic Boundary Conditions / 6.2.3:
Matrix Operator for Fourier Spectral Numerical Differentiation / 6.3:
Discrete Chebyshev Transform and Applications / 6.4:
Numerical Differentiation Using Chebyshev Polynomials / 6.4.1:
Quadrature Using Chebyshev Polynomials / 6.4.2:
Matrix Form of Chebyshev Collocation Derivative / 6.4.3:
Method of Weighted Residuals / 6.5:
The Finite Element Method / 6.6:
Application of the Finite Element Method to a Boundary Value Problem / 6.6.1:
Comparison with Finite Difference Method / 6.6.2:
Comparison with a Padé Scheme / 6.6.3:
A Time-Dependent Problem / 6.6.4:
Application to Complex Domains / 6.7:
Constructing the Basis Functions / 6.7.1:
A Review of Linear Algebra / A:
Vectors, Matrices and Elementary Operations / A.1:
System of Linear Algebraic Equations / A.2:
Effects of Round-off Error / A.2.1:
Operations Counts / A.3:
Eigenvalues and Eigenvectors / A.4:
Index
Preface to the Second Edition
Preface to the First Edition
Interpolation / 1:
7.

図書

図書
I.M. Khabaza
出版情報: Oxford : Pergamon Press, 1965  xii, 242 p. ; 20 cm
シリーズ名: The commonwealth and international library ; . Higher mathematics for scientists and engineers
The commonwealth and international library of science, technology, engineering and liberal studies ; 310
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8.

図書

図書
Joel H. Ferziger
出版情報: New York : Wiley, c1998  xvii, 378 p. ; 25 cm
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9.

図書

図書
editors, Jesús Clemente-Gallardo ... [et al.]
出版情報: Melville, N.Y. : American Insitute of Physics, c2006  xi, 204 p. ; 25 cm
シリーズ名: AIP conference proceedings ; no. 851
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目次情報: 続きを見る
Foreword
Preface
Role of Fluctuations in Quinone Reductase Hydride Transfer: A Combined Quantum Mechanics and Molecular Dynamics Study / G. Cavelier ; L. M. Amzel
Ligand Binding, Protein Fluctuations, and Allosteric Free Energy / M. E. Wall
Ligand Docking and Virtual Screening in Structure-Based Drug Discovery / C. N. Cavasotto
The Mechanical Opening of DNA and the Sequence Content / S. Cocco ; R. Monasson
Structural Bioinformatics: Advances and Applications / A. Giorgetti ; D. Raimondo ; A. Tramontano
Single-Domain Protein Folding: A Multi-Faceted Problem / I. Junier ; F. Ritort
Active Sites by Computational Protein Design / P. Tortosa ; A. Jaramillo
The Effects of H-Bond Cooperativity upon the Secondary Structures of Peptides / J. J. Dannenberg
Effects of Constraints in General Branched Molecules: A Quantitative ab initio Study in HCO-L-Ala-NH[subscript 2] / P. Echenique ; J. L. Alonso ; I. Calvo
Multiscale Modeling of Tumor Cell Migration / M. H. Zaman
Variable-Barrier Modeling of Equilibrium Protein Folding / J. M. Sanchez-Ruiz
FurA from Anabaena PCC 7120: New Insights on Its Regulation and the Interaction with DNA / J. A. Hernandez ; S. Lopez-Gomollon ; S. Pellicer ; B. Martin ; E. Sevilla ; M. T. Bes ; M. L. Peleato ; M. F. Fillat
Analysis of Apoflavodoxin Folding Behavior with Elastic Network Models / M. Cotallo-Aban ; D. Prada-Gracia ; J. J. Mazo ; P. Buscolini ; F. Falo ; J. Sancho
Current Trends in the Modeling of Biological Networks / Y. Moreno ; L. M. Floria ; J. Gomez-Gardenes
Unspecific Cooperative Ligand Binding to One-Dimensional Lattice-Like Macromolecules / A. Velazquez-Campoy
New Computational Approaches for NMR-Based Drug Design: A Protocol for Ligand Docking to Flexible Target Sites / L. Gracia ; J. A. Speidel ; H. Weinstein
Sequence and Phylogenetic Analysis of FAD Synthetase / L. Schubert ; S. Frago ; M. Martinez-Julvez ; M. Medina
Tissue-Specific Ctrl Gene Expression and in silico Analysis of its Putative Protein Product / S. A. Samsonov ; E. Nordlund ; N. A. Platonova ; A. N. Skvortsov ; N. V. Tsymbalenko ; L. V. Puchkova
A Particle-Based Implicit Solvent Model for Biomolecular Simulations / N. Basdevant ; T. Ha-Duong ; D. Borgis
Mechanisms of Metal Ion Activation of the Diphtheria Toxin Repressor DtxR / J. A. D'Aquino ; D. Ringe
List of Participants
Author Index
Foreword
Preface
Role of Fluctuations in Quinone Reductase Hydride Transfer: A Combined Quantum Mechanics and Molecular Dynamics Study / G. Cavelier ; L. M. Amzel
10.

図書

図書
Alfio Quarteroni, Riccardo Sacco, Fausto Saleri
出版情報: New York : Springer, c2000  xx, 654 p. ; 24 cm
シリーズ名: Texts in applied mathematics ; 37
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