Modern Techniques in Computational Chemistry: MOTECC™ -89
Editat de E. Clementien Limba Engleză Paperback – 7 ian 2012
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Specificații
ISBN-13: 9789401090599
ISBN-10: 9401090599
Pagini: 644
Ilustrații: 640 p.
Dimensiuni: 170 x 244 x 34 mm
Greutate: 1.01 kg
Ediția:Softcover reprint of the original 1st ed. 1989
Editura: SPRINGER NETHERLANDS
Colecția Springer
Locul publicării:Dordrecht, Netherlands
ISBN-10: 9401090599
Pagini: 644
Ilustrații: 640 p.
Dimensiuni: 170 x 244 x 34 mm
Greutate: 1.01 kg
Ediția:Softcover reprint of the original 1st ed. 1989
Editura: SPRINGER NETHERLANDS
Colecția Springer
Locul publicării:Dordrecht, Netherlands
Public țintă
ResearchCuprins
1. Introduction to MOTECC-89.- Productivity, Global Simulations and Evolution.- An Overview of MOTECC-89.- An Example of Global Simulation.- 1CAP 3090: Parallel Processing.- Conclusions.- 2. A Few Reminders of Basic Mechanics.- to Classical Mechanics.- From Newton to Liouville.- The Evolution to Statistical Mechanics.- Langevin Dynamics.- Fluid Mechanics, The Navier Stokes Equations.- to Quantum Mechanics.- Physical Examples of the Equations of Mechanics.- 3. Independent Electron Models: Hartree-Fock for Many-Electron Atoms.- The Analytic Hartree-Fock Method.- Open Shell Methods and Roothaan Vector Coupling Coefficients.- Basis Sets for Atomic Computations.- Geometrical Basis Sets.- Matrix Elements, Spherical Symmetry and Integrals.- The Correlation and Pair Correlation Energies.- Configuration and Momentum Expectation Values.- The Finite Element Method (FEM).- 4. Kinetically Balanced Geometric Gaussian Basis Set Calculations for Relativistic Many Electron Atoms.- Preliminary.- Matrix Elements of the Hamiltonian.- Choice of Basis Sets.- Relativistic Hartree-Fock-Roothaan Equation.- Angular Coefficients.- Evaluation of Matrix Elements.- Finite Nucleus Approximation.- Open-Shell Calculations.- Vector Coupling Coefficients 191Numerical Results.- Conclusions.- 5. Hylleraas Configuration Interaction Method Using Gaussian Functions.- Theory.- Applications and Specific Examples.- Two-Electron Integral Formulas.- The R(ij) Operator.- Three-Electron Integral Formulas.- Four-Electron Integral Formulas.- 6. KGNMOL: A Program for Molecular Interactions.- Gaussian Type Functions.- The Hydrogen Molecule.- One-Electron Integral Formulae.- Two-Electron Integral Formulae.- Special Options for Adding Fragments or Molecules.- Basis Set Superposition Error.- Ab Initio Computation of LargeMolecules.- MP2 Option and Parallelization.- Normalization of Gaussian Type Functions.- The Gaussian Product Theorem.- Integrals Related to the Gamma Function.- Incomplete Gamma Function.- The Complete Gamma Function.- 7. HONDO: A General Atomic and Molecular Electronic Structure System.- Wavefunctions and Energies.- Electronic Properties.- Molecular Structure Options.- Miscellaneous Features.- Illustrative Examples.- 8. Monte Carlo and Molecular Dynamics Simulations.- Interaction Potentials.- The Monte Carlo Method.- The Molecular Dynamics Method.- Periodic Boundary Conditions and Long Range Forces.- Applications and Examples.- MD Simulation of Liquid Water with the Expanded Polarization Model.- Free Energy Calculations.- 9. Brownian Dynamics Simulation.- Classical Brownian Theory for Translational Diffusion.- Algorithm.- Implementation for Flexible Protein Dynamics.- Rotational Brownian Motion of Non-Spherical Particles.- Description of Results.- 10. Micro-Hydrodynamics.- Molecular Dynamics Simulations.- Cellular Automata.- Applications and Discussion of Results.- 11. The Equations of Fluid Flow and Their Solution by Finite Element Methods.- The Equations of Fluid Flow.- The Finite Element Method.- Solution Techniques.- Computational Solution of the Navier Stokes Equations.- Parallel Implementation of the Solution Scheme.- Turbulent Flow.- Direct Numerical Simulation of Isotropic Turbulent Flows.- 12. Visualization Techniques for Science and Engineering.- The graPHIGS Application Programming Interface.- Requirements for Molecular Graphics Applications.- The User Interface.- Display of Molecular Models.- Display of Electron Densities and Molecular Orbitals.- Creation and Manipulation of Molecules.- Molecule Building from Templates.- Inquiry of Geometrical Parameters.-Display of Molecular Vibrations.- Animations.- Files Manipulation.- Towards More Realistic Images.- Animations of Realistic Images.- Animation Hardware.- A Video Cassette Recorder Animation System.- An Animation Control Program for the PC-AT.- Windows Oriented Interfaces for Input Specification.- 13. Parallel Algorithms.- General Principles.- Basic Matrix Operators.- Linear System Solvers.- Real Symmetric Eigenvalue Solvers.- Orthogonal Basis Set Generation.- Conclusions.- 14. SIRIUS: A General Purpose Direct Second Order MCSCF Program.- 15. Electron Correlation Energy from Hartree-Fock-Type Densities.- The Colle-Salvetti Functional.- The Lie-Clementi Functional.- Expressions for GL-SPP, VWN-SPP and PZ Functional.- Discussion.