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Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry
Quantum chemistry has gone far beyond the Gaussian model. Details of progress on the exponential type orbitals and their applications are described. Electron correlation is a frontier for research and the state of the art in density functional and Quantum Monte Carlo approaches is described. This comprehensive series of articles presents the most timely and detailed information available on the latest developments in quantum chemistry
Philip E. Hoggan (Volume editor), Telhat Ozdogan (Volume editor)
9780128030608
Hardback, published 1 February 2016
440 pages
22.9 x 15.1 x 2.8 cm, 0.86 kg
Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology.
Section I: Exponential Type Basis Quantum Chemistry 1. A Sturmian Approach to Photoionization of Molecules 2. General Coalescence Conditions for the Exact Wave Functions: Higher-Order Relations for Coulombic and Non-Coulombic Systems 3. Exponentially Correlated Wave Functions for Four-Body Systems 4. Analytic Formulas for Two-Center Two-Electron Integrals with Exponential Functions 5. Singlet and Triplet Bound State Spectra in the Four-Electron Be-Like Atomic Systems 6. An Application of the Gaussian Transform for Approximating Some Bessel Functions and Multicenter Integrals Involving 1s Slater-Type Orbitals 7. Size-Extensivity Corrections in Single- and Multireference Configuration Interaction Calculations 8. Introducing a Polynomial Expression of Molecular Integrals for Algebraic the Molecular Orbital (MO) Equation 9. Analytic Calculation of Momentum Distribution and Compton Profiles of Atoms Using Hartree–Fock–Roothaan Method: Applications to Atoms 2 = Z = 10 10. Evaluation of One-Electron Basic Integrals of Irregular Solid Harmonics and Slater-Type Orbitals Using Fourier Transforms Section II: Electron Correlation in Molecules and Solids 11. Excitation Energies of Molecules from Ensemble Density Functional Theory: Multiconfiguration Approaches 12. Application of the Space-Pseudo-Time Method to Density Functional Theory 13. Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations 14. The Correlation Effects in Density Functional Theory Along the Dissociation Path 15. Introduction to the Variational and Diffusion Monte Carlo Methods 16. Configuration Interaction Monte Carlo with Coupled Clusters Wave Functions 17. X-Ray Constrained Wave Functions: Fundamentals and Effects of the Molecular Orbitals Localization 18. Electron Impact Atomic and Ionic Ionization: Analytical, Semiempirical, and Semiclassical Methods
Subject Areas: Physical chemistry [PNR], Quantum physics [quantum mechanics & quantum field theory PHQ], Atomic & molecular physics [PHM]
