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El. knyga: Density-Functional Methods for Excited States

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  • Formatas: PDF+DRM
  • Serija: Topics in Current Chemistry 368
  • Išleidimo metai: 26-Aug-2015
  • Leidėjas: Springer International Publishing AG
  • Kalba: eng
  • ISBN-13: 9783319220819
  • Formatas: PDF+DRM
  • Serija: Topics in Current Chemistry 368
  • Išleidimo metai: 26-Aug-2015
  • Leidėjas: Springer International Publishing AG
  • Kalba: eng
  • ISBN-13: 9783319220819

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The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science.
The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience.
Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.
Review articles for the individual volumes are invited by the volume editors.
Readership: research chemists at universities or in industry, graduate students
Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation
1(60)
Mark E. Casida
Miquel Huix-Rotllant
Constricted Variational Density Functional Theory Approach to the Description of Excited States
61(36)
Tom Ziegler
Mykhaylo Krykunov
Issaka Seidu
Young Choon Park
Ensemble DFT Approach to Excited States of Strongly Correlated Molecular Systems
97(28)
Michael Filatov
Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT)
125(60)
Katarzyna Pernal
Klaas J.H. Giesbertz
Excitons in Time-Dependent Density-Functional Theory
185(34)
Carsten A. Ullrich
Zeng-Hui Yang
Dynamical Processes in Open Quantum Systems from a TDDFT Perspective: Resonances and Electron Photoemission
219(54)
Ask Hjorth Larsen
Umberto De Giovannini
Angel Rubio
Nonlinear Spectroscopy of Core and Valence Excitations Using Short X-Ray Pulses: Simulation Challenges
273(74)
Yu Zhang
Weijie Hua
Kochise Bennett
Shaul Mukamel
Computational Molecular Electronic Spectroscopy with TD-DFT
347(30)
Denis Jacquemin
Carlo Adamo
Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling
377(38)
Chantal Daniel
Surface Hopping Dynamics with DFT Excited States
415(30)
Mario Barbatti
Rachel Crespo-Otero
Description of Conical Intersections with Density Functional Methods
445(32)
Miquel Huix-Rotllant
Alexander Nikiforov
Walter Thiel
Michael Filatov
Index 477