Computational Chemistry : Reviews of Current Trends, Vol. 7
Jerzy. Leszczynski
Bok Engelsk 2002 · Electronic books.
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| Utgitt | Singapore : : World Scientific Publishing Company, , 2002.
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| Omfang | 1 online resource (261 p.)
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| Opplysninger | Description based upon print version of record.. - Preface; CONTENTS; Chapter 1. Molecules as Components in Electronic Devices: A First-Principles Study; Introduction; Transport in Nanoscale Conductors from First Principles; Transport in Single-Molecule Devices; Simulation of Three-Terminal Devices; Current-Induced Forces; Ligands and Temperature Effects; Conclusions; References; Chapter 2. Tackling DNA with Density Functional Theory: Development and Application of Parallel and Order-N DFT Methods; ABSTRACT; 1. Introduction; 1.1. Parallelization; 1.2. Linearization; 1.3. DNA: Molecule of Heredity; 2. Amsterdam Density Functional Program. - 2.1. Methodological Details of ADF2.2. Details of the DNA Calculations; 2.3. Bond Analysis; 3. Parallelization; 3.1. Parallelization Model: Single Program Multiple Data; 3.2. Parallelization of ADF; 3.3. Parallel Performance; 4. Order-N Method; 4.1. Definition of Cut-offs for Matrix Elements; 4.2. Linearization of the Density Fitting; 4.3. Linearization of Manipulations Involving Grid Points: Coulomb and XC Potential Evaluation; 4.4. Linearization of Manipulations Involving Grid Points: Function Evaluation and Fock Matrix Set-up; 4.5. Results and Discussion; 5. Structure of DNA Base Pairs. - 2.4 Iterative Approximations to the CCSDT Method2.5 Non-iterative (Perturbative) Approximations to the CCSDT Method; 2.6 Beyond Connected Triple Excitations; 3 Numerical Results; 3.1 The Structure and Harmonic Vibrational Frequencies of Ozone; 3.2 Properties of Several Closed-Shell First-Row Diatomic Molecules; 3.3 Properties of C2; 3.4 Boron Nitride (BN); 4 Concluding Remarks; 5 Acknowledgements; Appendix A Intermediates Used in the CCSDT Equations; Appendix B Intermediates Used in Iterative Approximations to CCSDT; References. - 4.4 The Columbia Group (Friesner and coworkers)4.5 The Berkely Group (Head-Gordon Maslen and coworkers); 5. Future Work; 6. Acknowledgements; References.; Chapter 4. Iterative and Non-Iterative Inclusion of Connected Triple Excitations in Coupled-Cluster Methods. Theory and Numerical Comparisons for Some Difficult Examples; Abstract; 1 Introduction; 2 Methodology; 2.1 The Basic Formalism of Coupled-Cluster Theory; 2.2 Triple Excitations in Fourth-Order Many-Body Perturbation Theory; 2.3 The Complete Coupled-Cluster Single Doubles and Triples (CCSDT) Method. - 5.1. Watson-Crick Pairs of Plain Nucleic Bases5.2. The Effect of the Backbone; 5.3. Environment Effects on Watson-Crick Structures; 6. Bonding of DNA Base Pairs; 6.1. Nature of the Hydrogen Bond; 6.2. Analysis of the Charge Distribution; 7. Conclusions; References; Chapter 3. Low-Scaling Methods for Electron Correlation; Abstract; 1. Introduction; 2. Local Correlation; 3. Orbital Invariant Formulation of MP2; 4. Low-scaling MP2 Schemes; 4.1 The Pulay-Saebo LMP2 Scheme; 4.2 The Stuttgart Group (Werner Schutz and coworkers); 4.3 The Rice Group (Ayala and Scuseria). - Chapter 5. Explicitly Correlated Coupled Cluster R12 Calculations. - Vast progress in the area of computational chemistry has been achieved in the last decade of the 20th century. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. With this in mind, the contributions to this volume were collected.The contributions include predictions of the transport properties of molecular structures at the atomic level, which is of importance in solving crucial technological problems such as electromigration or temperature and
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| Emner | Chemistry - General
Chemistry Physical Sciences & Mathematics teoretisk kjemi numeriske metoder modeller analyse struktur |
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| ISBN | 9812381163
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