Density Functional Methods in Chemistry

✍ Scribed by Brett I. Dunlap (auth.), Jan K. Labanowski, Jan W. Andzelm (eds.)

• Publisher: Springer-Verlag New York
• Year: 1991
• Tongue: English
• Leaves: 443
• Edition: 1
• Category: Library

✦ Synopsis

Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys­ tems and polymers to organic and organo-metallic molecules, metallic clus­ ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple­ mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem­ ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition­ al ab initio methods, especially when compared with correlated ab initio methods.

✦ Table of Contents

Front Matter....Pages i-xv
Introduction....Pages 1-6
Density Functional Theory for Solids, Surfaces, and Molecules: From Energy Bands to Molecular Bonds....Pages 7-31
Benchmark and Testing of the Local Density Functional Method for Molecular Systems....Pages 33-48
Symmetry and Local Potential Methods....Pages 49-60
Local Density DMOL Studies of Noble and Alkali Metal Adsorption on the Silicon Surface....Pages 61-75
Gaussian-based Density Functional Methodology, Software, and Applications....Pages 77-100
DMol Methodology and Applications....Pages 101-107
Local Density Functional Approaches to Spin Coupling in Transition Metal Clusters....Pages 109-123
Local-Density Functional Electronic Structure of Helical Chain Polymers....Pages 125-137
Density Functional Theory as a Practical Tool in Organometallic Energetics and Dynamics....Pages 139-154
DGauss: Density Functional — Gaussian Approach. Implementation and Applications....Pages 155-174
Nonlocal Correlation Energy Functionals and Coupling Constant Integration....Pages 175-193
A Simplified Self-Interaction Correction Method for Covalently Bonded Solids: Application to trans-Polyacetylene....Pages 195-211
Correlation Contributions from Density Functionals....Pages 213-230
Accurate Intramolecular Forces Within Gaussian Orbital Local-Density Framework: Progress Towards Real Dynamics....Pages 231-245
Relativistic DV-Xα Studies of Three-Coordinate Actinide Complexes....Pages 247-260
Local Density Functional Calculations on Metathesis Reaction Precursors....Pages 261-283
An Algorithm in Direct Space for the Local Electronic Structure of Ferromagnetic Phases: Co(bcc) and Ni(fcc)....Pages 285-291
Structural Phase Transitions in Cesium Halides....Pages 293-306
Overview of the Degeneracy-Dependent Self-Interaction Correction (D-SIC)....Pages 307-321
Correlation Effects on Ionization Energies. A Comparison of Ab Initio and LDA Results....Pages 323-336
Improved Variational Calculations with Atomic Energy Functional Using an Additional Restriction on the Density....Pages 337-356
Formic Acid: Methylamine Complex Studied by the Hartree-Fock and Density Functional Approaches....Pages 357-372
Electronic and Atomic Structure of Na n Zn Clusters in the Spherically Averaged Pseudopotential Model....Pages 373-386
Nucleophilic Attacks on Maleic Anhydride: A Density Functional Theory Approach....Pages 387-400
“Poor-Man’s Self-Consistency”....Pages 401-410
Density Functional Calculations on Nitro Compounds (Geometries)....Pages 411-418
Application of Local Density Functional Theory to the Study of Chemical Reactions....Pages 419-425
Pauli Principle for Heliumlike Atoms....Pages 427-435
Participants of the Ohio Supercomputer Center Workshop on Theory and Applications of Density Functional Approaches to Chemistry....Pages 437-443

✦ Subjects

Physical Chemistry;Theoretical and Computational Chemistry;Complexity;Biochemistry, general;Computer Appl. in Life Sciences