Description
Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems
Advances in Quantum Chemistry Series
Language: English
Subjects for Novel Electronic Structure Theory: General Innovations...:
Keywords
Asymptotic expansions; Asymptotics of Legendre polynomials; Asymptotics of Legendre series; Atomic electronic structure; Carbon atom; Complete basis set; Configuration interaction; Configuration Interaction; Configuration interaction methodology; Coulomb functions; Coupled-perturbed Hartree-Fock; Depurated inversion method; Electron correlation problem; Euler-Maclaurin expansions; Excitation level operators; Excitation levels in N-electron determinants; Explicitly-correlated method; F12 method; Four-electron integral; Full configuration interaction; Gauge invariance; Gaussian basis function; Gauss-Legendre quadrature asymptotics; Ground state; GUGA; Heterogeneous catalysis; Hybrid methods in CI treatments; Hyperpolarizability; Inverted Hartree-Fock wave functions; Laguerre basis; Local effective potential; Local variables; Low activation barrier; Many-electron integral; Metal surface; Molecular electronic structure; Molecular site approach; Multireference CI; Natural orbitals; NMR chemical shifts; Nonlinear electric properties; Optimized atomic orbitals; Orthogonal polynomials; Polarizability; Potential energy surfaces; Projection operators; Quantum Monte Carlo benchmark; Recurrence relation; Seniority number of N-electron determinants; Seniority number operators; Slater orbitals; Spin contamination of wave functions; TDCI; Three-electron integral; Truncation energy error; Variational theories
Support: Print on demand
Description
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Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules,
Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more.
Section I: Molecular Electronic Structure Methodology and Reviews 1. Present Status of Selected Configuration Interaction with Truncation Energy Error 2. Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory3. The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules4. On the Laguerre Representation of Coulomb Functions and the Relation to Orthogonal Polynomials5. Numerical Hartree–Fock and Many-Body Calculations for Diatomic Molecules6. Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method7. 4-Center STO Interelectron Repulsion Integrals with Coulomb Sturmians8. Recurrence Relations for Four-Electron Integrals Over Gaussian Basis Functions9. Ab Initio Molecular Local Nuclear Magnetic Shielding Tensors
Section II: Electron Correlation in Atomic Systems 10. Atomic Electronic Structure Computations with Hylleraas-CI Wave Functions 11. One-Particle Effective Potential for Helium Atom 12. Configuration Interaction Study of the 3P Ground State of the Carbon Atom
Section III: Strong Correlation in Electronic Systems 13. Extension of the Configuration Interaction Monte Carlo Method to Atoms and Molecules 14. Time-Dependent Linear-Response Variational Monte Carlo 15. Quantum Monte Carlo Calculations for Industrial Catalysts: Accurately Evaluating the H2 Dissociation Reaction Barrier on Pt(111) 16. Density-Based Analysis of Spin-Resolved MP2 Method 17. Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties 18. Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework 19. Potential Energy Curves for the LiK+ and NaK+ Molecular Ions with the Coupled Cluster Method
Research students (PhD, Graduates), full-time researches in academia and industry
- Provides reports on current work in molecular and atomic quantum mechanics
- Contains work reported by many of the best scientists in the field
- Presents the latest release in the Advances in Quantum Chemistry series
