Electronic atomic and molecular calculations : applying the generator coordinate method /: applying the generator coordinate method. (2007)

• Record Type: Book
• Further Information: Note: Milan Trsic and Alberico B.F. da Silva.
• Other Names: Trsic, Milan; Silva, Alberico Borges Ferreira da
• Contents: Cover -- Table of Contents -- Dedication -- Preface -- Acknowledgements -- Chapter 1. Introduction -- Chapter 2. The Generator Coordinate Method -- 1. Introduction -- 2. Background for the Formulation of the Method -- 3. Formulation of the Method -- 4. Applications in Nuclear Physics -- 5. Some Alternative Proposals to the Generator Coordinate Method -- Chapter 3. Analytical and Numerical Experiments for Simple Systems -- 1. Introduction -- 2. Analytical Solutions for the Griffin-Hill-Wheeler Equation -- 3. Numerical Experiments for the Griffin-Hill-Wheeler Equation -- Chapter 4. The Generator Coordinate Hartree-Fock Formalism -- 1. Introduction -- 2. The Background of the Hartree-Fock Scheme -- 3. The Generator Coordinate Hartree-Fock Method -- 4. Numerical Integration -- 5. First Applications to the He and Be Atoms -- Chapter 5. Discretization Techniques -- 1. Introduction -- 2. A Model Problem: The Harmonic Oscillator -- 3. Discretization of the Griffin-Hill-Wheeler Equation for the Harmonic Oscillator Problem -- 4. The Integral Discretization -- 5. A New Proposal for the Discretization of the Griffin-Hill-Wheeler-Hartree-Fock Equations -- Chapter 6. Role of the Weight Function in the Design of Efficient Basis Sets for Atomic and Molecular Nonrelativistic Calculations -- 1. Introduction -- 2. Weight Function and the Generation of Universal Basis Sets -- 3. Is the Generator Coordinate Weight Function a Distribution? -- 4. The Future of Generating Basis Sets for Atomic and Molecular Calculations Using the GCHF Method -- Chapter 7. The Generator Coordinate Dirac-Fock Method and Relativistic Calculations for Atoms and Molecules -- 1. Introduction -- 2. The Generator Coordinate Dirac-Fock-Coulomb Formalism -- 3. The Generator Coordinate Dirac-Fock Method and the Generation of a Universal Gaussian Basis Set for the Relativistic Closed-Shell Atoms from Zinc to Nobelium -- 4. The Generator Coordinate Dirac-Fock Method and the Generation of a Relativistic Universal Gaussian Basis Set for Atoms from Hydrogen to Nobelium -- 5. The Generator Coordinate Dirac-Fock-Breit Formalism -- 6. A Polynomial Version of the Generator Coordinate Dirac-Fock Method -- 7. The Polynomial Version of the Generator Coordinate Dirac-Fock Method and the Generation of Relativistic Adapted Gaussian Basis Sets -- Chapter 8. The Generator Coordinate Method and Connections with Natural Orbitals and Density Functional Theory -- 1. Introduction -- 2. Natural Orbitals -- 3. An Integral Transform View of Natural Orbitals -- 4. Density Functional Theory -- 5. First Applications of the Generator Coordinate Method to Density Functional Theory -- Final Remarks and Perspectives -- Appendix: Selected Universal and Atom-Adapted Slater and Gaussian Basis Sets for Atomic and Molecular Calculations -- Appendix 1 -- Appendix 2 -- Appendix 3 -- Appendix 4 -- Appendix 5 -- Subject Index -- Last Page.
• Publisher Details: Amsterdam Boston : Elsevier
• Publication Date: 2007
• Extent: 1 online resource (xiv, 306 pages), illustrations
• Subjects: 539.14; Atomic structure -- Mathematical models; Nuclear physics; Molecular structure -- Mathematical models; Numerical grid generation (Numerical analysis); SCIENCE -- Physics -- Quantum Theory; Atomic structure -- Mathematical models; Molecular structure -- Mathematical models; Nuclear physics; Numerical grid generation (Numerical analysis); Electronic books
• Languages: English
• ISBNs: 9780080547084; 0080547087
• Related ISBNs: 0444527818; 9780444527813
• Notes: Note: Includes bibliographical references and index.; Note: Print version record.
• 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.