Linear-Scaling Techniques in Computational Chemistry and Physics

Methods and Applications

ISBN: 978-90-481-2852-5 (Print) 978-90-481-2853-2 (Online)

Table of contents (17 chapters)

  1. Front Matter

    Pages i-xix

  2. Chapter

    Pages 1-16

    Plane-Wave Based Low-Scaling Electronic Structure Methods for Molecules

  3. Chapter

    Pages 17-64

    Mathematical Formulation of the Fragment Molecular Orbital Method

  4. Chapter

    Pages 65-82

    Linear Scaling Second Order Møller Plesset Perturbation Theory

  5. Chapter

    Pages 83-95

    Perturbative Approximations to Avoid Matrix Diagonalization

  6. Chapter

    Pages 97-127

    Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation

  7. Chapter

    Pages 129-146

    Linear Scaling Methods Using Additive Fuzzy Density Fragmentation

  8. Chapter

    Pages 147-156

    Fragmentation Selection Strategies in Linear Scaling Methods

  9. Chapter

    Pages 157-173

    Approximations of Long-Range Interactions in Fragment-Based Quantum Chemical Approaches

  10. Chapter

    Pages 175-198

    Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Quasilinear Materials

  11. Chapter

    Pages 199-225

    Molecular Tailoring: An Art of the Possible for Ab Initio Treatment of Large Molecules and Molecular Clusters

  12. Chapter

    Pages 227-261

    Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods

  13. Chapter

    Pages 263-300

    Methods for Hartree-Fock and Density Functional Theory Electronic Structure Calculations with Linearly Scaling Processor Time and Memory Usage

  14. Chapter

    Pages 301-343

    Cholesky Decomposition Techniques in Electronic Structure Theory

  15. Chapter

    Pages 345-407

    Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Excitations in Molecules

  16. Chapter

    Pages 409-437

    The Linear Scaling Semiempirical LocalSCF Method and the Variational Finite LMO Approximation

  17. Chapter

    Pages 439-473

    Density Matrix Methods in Linear Scaling Electronic Structure Theory

  18. Chapter

    Pages 475-505

    Linear Scaling for Metallic Systems by the Korringa-Kohn-Rostoker Multiple-Scattering Method

  19. Back Matter

    Pages 507-513