Recent Advances in Density Functional Methods, Part III.
Başlık:
Recent Advances in Density Functional Methods, Part III.
Yazar:
Barone, Vincenzo.
ISBN:
9789812778161
Yazar Ek Girişi:
Fiziksel Tanımlama:
1 online resource (432 pages)
Seri:
Recent Advances in Computational Chemistry ; v.1
Recent Advances in Computational Chemistry
İçerik:
CONTENTS -- Preface -- Theoretical Study of the Transition-Metal Silonyl Complexes M-SiO and M-(SiO)2: M = Cu Ag or Au -- 1 Introduction -- 2 Results and Discussion -- 3 Concluding Remarks -- References -- Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study -- 1 Introduction -- 2 Theoretical -- 3 Results and discussion -- 4 Acknowledgement -- 5 References -- Theoretical Exploration of Single and Multi State Femtosecond Nuclear Dynamics of Small Metallic Clusters Using the DF Method -- 1 Introduction -- 2 Computational -- 3 Results and Discussion of Dynamics of Li+9 Cluster -- 4 Multi State Dynamics of Ag4- /Ag4/Ag4+ -- 5 Conclusion -- References -- Applications of Density Functional Theory in Solid State Chemistry -- 1 Introduction -- 2 Spin States in Bimetallic Clusters: Effects on Structure and Energetics -- 3 Electronic Structure Magnetic Ordering in BEDT-TTF Charge Transfer Salts -- 3.1 Isolated Molecules -- 3.2 Periodic Systems -- 4 Peroxy Species: Environmental and Electron Correlation Effects -- 4.1 Crystalline Ionic Peroxide Materials -- 4.2 Peroxy Species in Bulk Zeolites and Related Materials -- 5. Conclusion -- 6 Acknowledgements -- References -- A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory -- 1 Introduction -- 2 Methodology -- 3 Data -- 4 Single-Pole Analysis -- 4.1 Why are Kohn-Sham excitation energies so good? -- 4.2 Relation of exact exchange to Gorling-Levy perturbation theory -- 5 Conclusions -- References -- Calculation of Vertical Ionization Potentials Using a Density Functional Total-Energy Difference Approach -- 1 Introduction -- 2 Computational Approach -- 3 Results and Discussion -- References.
On the Calculation of Ionization Energies within Density Functional Theory -- 1 Introduction -- 2 Computational Details -- 3 Results and Discussion -- References -- Modeling Molecular Magnetism Using DFT -- 1 Introduction -- 2 Calculations of the Spin Hamiltonian Parameters (SH) -- 2.1 The Broken Symmetry [5m] -- 2.2 Single Determinant Formalism [36] -- 2.3 Spin Projection Technique [38] -- 2.4 Concluding Remarks -- 3 Selected Examples of Calculations -- 3.1 The [Cu2CI6]2 and [(acac)2Cu - ONH2] Cases -- 3.2 Mixed Valence (MV) Compounds -- 4 Concluding Remarks -- References -- Conceptual and Computational DFT as a Chemist's Tool -- 1. Introduction : conceptual vs. computational DFT -- 2. Computational or calculational DFT -- 2.1. Setting standards -- 2.2. Evaluation of the Fukui function beyond the finite difference approximation -- 3. Conceptual DFT -- 3.1. Concepts -- 3.2. Principles -- References -- Local Density Approach to Real-Space Multiple-Scattering Calculations of Inner-Shell Photoabsorption Cross Sections For Clusters -- 1 Introduction -- 1.1 General -- 1.2 Excited-State Calculations -- 1.3 X-Ray Absorption Spectroscopy and Ab Initio Calculations -- 2 Results -- 2.1 Progress in Theory and Methods -- 2.2 XANES Calculations -- 2.3 Exchange-Correlation Potentials -- 2.4 Density Functional Theory -- 3 Discussion and Conclusions -- References -- Ab Initio Calculations of Elastic Properties of Solids and Applications -- 1 Introduction -- 2 Theory -- 3 Applications -- Appendix -- References.
Structural and Magnetic Properties of Model Spin Probes in Aqueous Solution: An Application of Recent Developments in Density Functional Theory and in the Polarizable Continuum Model -- 1 Introduction -- 2 Computational details -- 3 Results and discussion -- 3.1 The geometry of nitroxides -- 3.2 Magnetic properties -- 4 Conclusions -- References -- First Principles Pseudopotential Calculation of the Magnetic Properties of Low-Dimensional Iron Systems -- 1 Introduction -- 2 Theoretical Model -- 3 Results for Pure Iron Systems -- 3.1 Iron dimer -- 3.2 Fe bulk -- 3.3 (100) Fe surface -- 4 Fe Systems Supported on Ag (100) -- 4.1 Fe monolayer on Ag (100) surface -- 4.2 Iron clusters on (100) Ag surface -- 5 Summary -- References -- Correlation Energy for Isoelectronic Series of Atoms by the Line Integral Method -- 1 Introduction -- 2 Basic Formalism -- 3 Calculations and Results -- 4 Discussion -- References -- Conditions for Cluster Assembled Solids -- 1 Introduction -- 2 Theoretical methods -- 3 Results from free cluster studies -- 4 Computer simulations of cluster assembling -- 4.1 Assembling of Zintl clusters -- 4.2 Assembling of octet clusters -- 5 Conclusions -- References -- Theory for a Single Excited State Differential Virial Theorem -- 1 INTRODUCTION -- 2 THEORY FOR A SINGLE EXCITED STATE -- 3 DIFFERENTIAL VIRIAL THEOREM -- 4 DIFFERENTIAL VIRIAL THEOREM FOR SPHERICALLY SYMMETRIC SYSTEMS -- 5 RESULTS AND DISCUSSION -- References -- Studies of the Nonadditive Kinetic Energy Functional and the Coupling between Electronic and Geometrical Structures -- 1 NONADDITIVE KINETIC ENERGY FUNCTIONAL OF NONINTERACTING ELECTRONS -- 1.1 Outline of the Kohn-Sham theory for subsystems -- 1.2 Partial homogeneity equation -- 1.3 Constrained search definition of the nonadditive kinetic energy.
1.4 Orbitals preserving subsystem densities -- 2 MAPPING TRANSFORMATIONS BETWEEN ELECTRONIC AND GEOMETRICAL STRUCTURES -- 2.1 Electron-following and electron-preceding perspectives -- 2.2 Examples of the p v "translator" quantities -- 2.3 Explicit mapping relations in the (N Q)-representation -- 2.4 Legendre-transformed representations -- 3 CONCLUSION -- 4 ACKNOWLEDGEMENT -- References -- First-Principles Calculation of Multiplets of Transition-Metal Ions in Crystals Based on Density Functional Method -- 1 Introduction -- 2 Computational method -- 2.1 Single-determinant (SD) method -- 2.2 DFT-CI-CC method -- 2.3 Model clusters -- 3 Results and discussions -- 3.1 Multiplet energy in a- Al2O3:Cr3+ (ruby) -- 4 Summary -- 5 Acknowledgement -- References -- Correlated Multideterminantal Potential Energy Curves for Diatomic Molecules with One Valence-Bond Pair -- 1 Introduction -- 1.1 Self-consistent calculations for GVB wave functions improved by Correlation Energy Functionals -- 2 Calculations and results -- 2.1 Potential Energy Curves and Spectroscopic constants -- 2.2 Electronic density modified by the correlation potential -- 3 Conclusions -- References -- The Description of the Photoionization Process by the B-Spline Density Functional Method -- 1 Introduction -- 2 Theoretical Method -- 2.1 KS method -- 2.2 TD-DFT method -- 3 Computational Approaches -- 3.1 Atomic implementation -- 3.2 Molecular One Centre Expansion (OCE) implementation -- 3.3 Molecular Linear Combination of Atomic Orbital (LCAO) implementation -- 4 Applications -- 4.1 Atoms -- 4.2 Hydrides -- 4.3 Medium size molecules -- 4.4 C60 and M@C60 -- 5 Conclusions and further perspectives -- References.
DFT Calculations of Redox Potentials of Disulfide Compounds Directed Against Retroviral Zinc Fingers -- 1 Introduction -- 2 Methods -- 2.1 Theoretical Background -- 2.2 Experimental Background -- 3 Results and Discussion -- 4 Conclusions -- 5 Acknowledgements -- References -- Prediction of the Structural and Electronic Properties of Polymeric Systems -- 1 Introduction -- 2 Methods -- 3 Results and Discussion -- 3.1 Poly(p-phenylene) (PPP) -- 4 Table 1 -- 4.1 Poly(2.5-pyridinediyl) (PPY) -- 4.2 Poly(p-phenylenevinylene) (PPV) -- 5 Figure 5 -- 5.1 Poly(2.5-pyridinevinylene) (PPYV) -- 5.2 Poly aniline (PANI)and its derivatives -- 6 Figure 7 -- 7 Table 6 -- 8 Figure 8 -- 9 Table 7 -- 10 Final Discussion and Conclusion -- 11 Acknowledgements -- References -- Chemical Shifts and Coupling Shifts of the Stretch Vibrations of CO on Cu(100) -- 1 INTRODUCTION -- 2 METHOD -- 3 RESULTS AND DISCUSSIONS -- 3.1 Static Interaction -- 3.2 Dynamic Interaction -- 3.3 Chemical Shift and Coupling Shift -- 3.4 LDOS Analyses -- 4 CONCLUSION -- References -- Spin-Densities in Charge-Transfer Complexes Derived from DFT Calculations Using An Orbital-Free Embedding Scheme for Interacting Subsystems -- 1 Introduction -- 2 Methods -- 2.1 The formalism -- 2.2 Evaluation of the hyperfine interaction tensor -- 2.3 The embedding electron density: p2 -- 2.4 Localization of the electron density of subsystems -- 2.5 Approximate junctionals -- 2.6 Numerical implementation -- 3 Results and Discussion -- 3.1 The accuracy of the KSCED effective potential -- 3.2 KSCED calculations with localized spin-densities of subsystems -- 3.3 The importance of the non-electrostatic terms in the embedding effective potential -- 4 Conclusions -- References -- Hydroxyl Radical Reactions in Biological Media -- 1 Introduction -- 2 Methodology -- 3 Amino Acids -- 3.1 Tyrosine.
3.2 Histidine.
Özet:
In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn. The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book. Contents: Applications of Density Functional Theory in Solid State Chemistry (S T Bromley et al.); On the Calculation of Ionization Energies within Density Functional Theory (H Chermette et al.); Modeling Molecular Magnetism Using DFT (I Ciofini et al.); Structural and Magnetic Properties of Model Spin Probes in Aqueous Solution: An Application of Recent Developments in Density Functional Theory and in the Polarizable Continuum Model (R Improta & V Barone); Correlation Energy for Isoelectronic Series of Atoms by the Line Integral Method (V V Karasiev et al.); Theory for a Single Excited State Differential Virial Theorem (Á Nagy); Studies of the Nonadditive Kinetic Energy Functional and the Coupling between Electronic and Geometrical Structures (R F Nalewajski); The Description of the Photoionization Process by the B-Spline Density
Functional Method (M Stener & P Decleva); Prediction of the Structural and Electronic Properties of Polymeric Systems (M E Vaschetto et al.); Hydroxyl Radical Reactions in Biological Media (S D Wetmore et al.); and other papers. Readership: Graduate students and researchers in computational chemistry, theoretical/quantum chemistry, computational physics, solid state chemistry and mathematical physics.
Notlar:
Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2017. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.
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