Book 1991

Density Functional Methods in Chemistry

Editors:

ISBN: 978-1-4612-7809-2 (Print) 978-1-4612-3136-3 (Online)

Table of contents (30 chapters)

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  1. Front Matter

    Pages i-xv

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    Chapter

    Pages 1-6

    Introduction

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    Chapter

    Pages 7-31

    Density Functional Theory for Solids, Surfaces, and Molecules: From Energy Bands to Molecular Bonds

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    Chapter

    Pages 33-48

    Benchmark and Testing of the Local Density Functional Method for Molecular Systems

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    Chapter

    Pages 49-60

    Symmetry and Local Potential Methods

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    Chapter

    Pages 61-75

    Local Density DMOL Studies of Noble and Alkali Metal Adsorption on the Silicon Surface

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    Chapter

    Pages 77-100

    Gaussian-based Density Functional Methodology, Software, and Applications

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    Chapter

    Pages 101-107

    DMol Methodology and Applications

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    Chapter

    Pages 109-123

    Local Density Functional Approaches to Spin Coupling in Transition Metal Clusters

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    Chapter

    Pages 125-137

    Local-Density Functional Electronic Structure of Helical Chain Polymers

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    Chapter

    Pages 139-154

    Density Functional Theory as a Practical Tool in Organometallic Energetics and Dynamics

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    Chapter

    Pages 155-174

    DGauss: Density Functional — Gaussian Approach. Implementation and Applications

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    Chapter

    Pages 175-193

    Nonlocal Correlation Energy Functionals and Coupling Constant Integration

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    Chapter

    Pages 195-211

    A Simplified Self-Interaction Correction Method for Covalently Bonded Solids: Application to trans-Polyacetylene

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    Chapter

    Pages 213-230

    Correlation Contributions from Density Functionals

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    Chapter

    Pages 231-245

    Accurate Intramolecular Forces Within Gaussian Orbital Local-Density Framework: Progress Towards Real Dynamics

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    Chapter

    Pages 247-260

    Relativistic DV-Xα Studies of Three-Coordinate Actinide Complexes

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    Chapter

    Pages 261-283

    Local Density Functional Calculations on Metathesis Reaction Precursors

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    Chapter

    Pages 285-291

    An Algorithm in Direct Space for the Local Electronic Structure of Ferromagnetic Phases: Co(bcc) and Ni(fcc)

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    Chapter

    Pages 293-306

    Structural Phase Transitions in Cesium Halides

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    Chapter

    Pages 307-321

    Overview of the Degeneracy-Dependent Self-Interaction Correction (D-SIC)

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