Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems: Advances in Quantum Chemistry, cartea 76
Philip E. Hogganen Limba Engleză Hardback – 3 ian 2018
Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more.
- 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
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Specificații
ISBN-13: 9780128130025
ISBN-10: 0128130024
Pagini: 374
Dimensiuni: 152 x 229 mm
Greutate: 0.67 kg
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry
ISBN-10: 0128130024
Pagini: 374
Dimensiuni: 152 x 229 mm
Greutate: 0.67 kg
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry
Public țintă
Research students (PhD, Graduates), full-time researches in academia and industryCuprins
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 Theory
3. The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules
4. On the Laguerre Representation of Coulomb Functions and the Relation to Orthogonal Polynomials
5. Numerical Hartree–Fock and Many-Body Calculations for Diatomic Molecules
6. Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method
7. 4-Center STO Interelectron Repulsion Integrals with Coulomb Sturmians
8. Recurrence Relations for Four-Electron Integrals Over Gaussian Basis Functions
9. 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
1. Present Status of Selected Configuration Interaction with Truncation Energy Error
2. Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory
3. The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules
4. On the Laguerre Representation of Coulomb Functions and the Relation to Orthogonal Polynomials
5. Numerical Hartree–Fock and Many-Body Calculations for Diatomic Molecules
6. Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method
7. 4-Center STO Interelectron Repulsion Integrals with Coulomb Sturmians
8. Recurrence Relations for Four-Electron Integrals Over Gaussian Basis Functions
9. 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