Zalesny, Robert

Linear-Scaling Techniques in Computational Chemistry and Physics

Zalesny, Robert - Linear-Scaling Techniques in Computational Chemistry and Physics, ebook


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ISBN: 9789048128532
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Table of contents

1. Plane-Wave Based Low-Scaling Electronic Structure Methods for Molecules
Peter Pulay

2. Mathematical Formulation of the Fragment Molecular Orbital Method
Takeshi Nagata, Dmitri G. Fedorov, Kazuo Kitaura

3. Linear Scaling Second Order Møller Plesset Perturbation Theory
Svein Saebø

4. Perturbative Approximations to Avoid Matrix Diagonalization
Péter R. Surján, Ágnes Szabados

5. Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation
Masato Kobayashi, Hiromi Nakai

6. Linear Scaling Methods Using Additive Fuzzy Density Fragmentation
Paul G. Mezey

7. Fragmentation Selection Strategies in Linear Scaling Methods
Zsolt Szekeres, Paul G. Mezey

8. Approximations of Long-Range Interactions in Fragment-Based Quantum Chemical Approaches
Simon M. Eckard, Andrea Frank, Ionut Onila, Thomas E. Exner

9. Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Quasilinear Materials
Feng Long Gu, Bernard Kirtman, Yuriko Aoki

10. Molecular Tailoring: An Art of the Possible for Ab Initio Treatment of Large Molecules and Molecular Clusters
Anuja P. Rahalkar, Sachin D. Yeole, V. Ganesh, Shridhar R. Gadre

11. Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods
Frank Neese

12. Methods for Hartree-Fock and Density Functional Theory Electronic Structure Calculations with Linearly Scaling Processor Time and Memory Usage
Emanuel H. Rubensson, Elias Rudberg, Pawel Salek

13. Cholesky Decomposition Techniques in Electronic Structure Theory
Francesco Aquilante, Linus Boman, Jonas Boström, Henrik Koch, Roland Lindh, Alfredo Sánchez Merás, Thomas Bondo Pedersen

14. Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Excitations in Molecules
Tatiana Korona, Daniel Kats, Martin Schütz, Thomas B. Adler, Yu Liu, Hans-Joachim Werner

15. The Linear Scaling Semiempirical LocalSCF Method and the Variational Finite LMO Approximation
Artur Panczakiewicz, Victor M. Anisimov

16. Density Matrix Methods in Linear Scaling Electronic Structure Theory
Anders M. N. Niklasson

17. Linear Scaling for Metallic Systems by the Korringa-Kohn-Rostoker Multiple-Scattering Method
Rudolf Zeller

Keywords: Chemistry, Theoretical and Computational Chemistry, Theoretical, Mathematical and Computational Physics

Publication year
Challenges and Advances in Computational Chemistry and Physics
Page amount
19 pages
Natural Sciences

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