Novel electronic structure theory : general innovations and strongly correlated systems /: general innovations and strongly correlated systems. (2018)
- Record Type:
- Book
- Title:
- Novel electronic structure theory : general innovations and strongly correlated systems /: general innovations and strongly correlated systems. (2018)
- Main Title:
- Novel electronic structure theory : general innovations and strongly correlated systems
- Further Information:
- Note: Edited by Philip E. Hoggan.
- Editors:
- Hoggan, Philip E
- Contents:
- 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.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 … (more)
- Publisher Details:
- Amsterdam : Academic Press
- Publication Date:
- 2018
- Extent:
- 1 online resource
- Subjects:
- 541.28
Quantum chemistry
Electronic structure
Molecular structure - Languages:
- English
- ISBNs:
- 9780128130032
- Related ISBNs:
- 9780128130025
- Notes:
- Note: Description based on CIP data; resource not viewed.
- Access Rights:
- Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
- Access Usage:
- Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.
- View Content:
- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library HMNTS - ELD.DS.247997
- Ingest File:
- 02_287.xml