Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications

✍ Scribed by Peter Pulay (auth.), Robert Zalesny, Manthos G. Papadopoulos, Paul G. Mezey, Jerzy Leszczynski (eds.)

• Publisher: Springer Netherlands
• Year: 2011
• Tongue: English
• Leaves: 522
• Series: Challenges and Advances in Computational Chemistry and Physics 13
• Edition: 1
• Category: Library

✦ Synopsis

Computational chemistry methods have become increasingly important in recent years, as manifested by their rapidly extending applications in a large number of diverse fields. The ever-increasing size of the systems one wants to study leads to the development and application of methods, which provide satisfactory answers at a manageable computational cost.

An important variety of computational techniques for large systems are represented by the linear-scaling techniques, that is, by methods where the computational cost scales linearly with the size of the system. This monograph is a collection of chapters, which report the state-of-the-art developments and applications of many important classes of linear-scaling methods.

Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications serves as a handbook for theoreticians who are involved in the development of new and efficient computational methods as well as for scientists who use the tools of computational chemistry and physics in their research

✦ Table of Contents

Front Matter....Pages i-xix
Plane-Wave Based Low-Scaling Electronic Structure Methods for Molecules....Pages 1-16
Mathematical Formulation of the Fragment Molecular Orbital Method....Pages 17-64
Linear Scaling Second Order Møller Plesset Perturbation Theory....Pages 65-82
Perturbative Approximations to Avoid Matrix Diagonalization....Pages 83-95
Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation....Pages 97-127
Linear Scaling Methods Using Additive Fuzzy Density Fragmentation....Pages 129-146
Fragmentation Selection Strategies in Linear Scaling Methods....Pages 147-156
Approximations of Long-Range Interactions in Fragment-Based Quantum Chemical Approaches....Pages 157-173
Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Quasilinear Materials....Pages 175-198
Molecular Tailoring: An Art of the Possible for Ab Initio Treatment of Large Molecules and Molecular Clusters....Pages 199-225
Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods....Pages 227-261
Methods for Hartree-Fock and Density Functional Theory Electronic Structure Calculations with Linearly Scaling Processor Time and Memory Usage....Pages 263-300
Cholesky Decomposition Techniques in Electronic Structure Theory....Pages 301-343
Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Excitations in Molecules....Pages 345-407
The Linear Scaling Semiempirical LocalSCF Method and the Variational Finite LMO Approximation....Pages 409-437
Density Matrix Methods in Linear Scaling Electronic Structure Theory....Pages 439-473
Linear Scaling for Metallic Systems by the Korringa-Kohn-Rostoker Multiple-Scattering Method....Pages 475-505
Back Matter....Pages 507-513

✦ Subjects

Theoretical and Computational Chemistry;Theoretical, Mathematical and Computational Physics