Density-functional methods for excited states. ([2015])

• Record Type: Book
• Further Information: Note: Nicolas Ferré, Michael Filatov, Miquel Huix-Rotllant, editors ; with contributions by C. Adamo [and more].
• Editors: Ferré, Nicolas; Filatov, Michael; Huix-Rotllant, Miquel
• Contents: Intro; Obituary; Preface; References; Contents; Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missin...; 1 Introduction; 2 Brief Review; 2.1 Density-Functional Theory (DFT); 2.2 Time-Dependent (TD-) DFT; 2.2.1 Runge-Gross Theorem; 2.2.2 van Leeuwen Theorem; 2.2.3 Frenkel-Dirac Action; 2.2.4 Time-Dependent Density-Functional Approximations (TD-DFAs); 2.3 Linear Response (LR-) TD-DFT; 3 Many-Body Perturbation Theory (MBPT); 3.1 Greenś Functions; 3.2 Diagram Rules 3.3 Dysonś Equation and the Bethe-Salpeter Equation (BSE)3.4 Superoperator Equation-of-Motion (EOM) Polarization Propagator (PP) Approach; 4 Dressed LR-TD-DFT; 4.1 Basic Idea; 4.2 Practical Details and Applications; 4.3 Brillouin Corrections; 4.3.1 Dissociation of Molecular Hydrogen; 4.3.2 Ethylene Torsion; 5 Effective Exchange-Correlation (xc) Kernel; 5.1 Localizer; 5.1.1 First Approximation; 5.1.2 Exchange-Only Case; 5.1.3 Second Approximation; 6 Conclusion and Perspectives; Appendix: Order Analysis; First-Order Exchange-Correlation Kernel; Second-Order Exchange-Correlation Kernel 2.3.2 Application of Perturbative All Order Constricted Variational Density Functional Theory to Acenes2.4 Self-Consistent All Order Constricted Variational Density Functional Theory; 2.4.1 Energy Gradient in SCF-CV()-DFT; 2.4.2 Optimization of U in SCF-CV()-DFT; 2.4.3 Application of SCF-CV()-DFT; 2.5 Self-Consistent All Order Constricted Variational Density Functional Theory with Orbital Relaxation; 2.5.1 Application of RSCF-CV()-DFT to nsigmapi* Transitions; 2.5.2 Application of RSCF-CV()-DFT to Rydberg Transitions; 2.5.3 Application of RSCF-CV()-DFT to Charge Transfer Transitions 3 Concluding RemarksReferences; Ensemble DFT Approach to Excited States of Strongly Correlated Molecular Systems; 1 Introduction; 2 Ensemble DFT; 3 REKS Methodology; 3.1 REKS Method for Ground States; 3.2 REKS Method for Excited States: SA-REKS and SI-SA-REKS; 4 Applications of the REKS Method to Excited States; 5 Conclusions and Outlook; References; Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT); 1 Introduction; 2 Construction of Density Matrix Functionals; 2.1 Functionals Based on a Paradigm Two-Electron Case
• Publisher Details: Cham : Springer
• Publication Date: 2015
• Copyright Date: 2016
• Extent: 1 online resource (xii, 481 pages), illustrations (some color)
• Subjects: 541/.28; Chemistry; Density functionals; Excited state chemistry; Quantum chemistry; Chemistry, Physical organic; Spectroscopy; Density functionals; Excited state chemistry; Quantum chemistry; Science -- Chemistry -- Physical & Theoretical; Science -- Spectroscopy & Spectrum Analysis; Physical chemistry; Spectrum analysis, spectrochemistry, mass spectrometry; Quantum & theoretical chemistry; Electronic books
• Languages: English
• ISBNs: 9783319220819; 3319220810
• Related ISBNs: 9783319220802; 3319220802
• Notes: Note: Includes bibliographical references and index.
• 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.