Concepts of mathematical physics in chemistry : a tribute to Frank E. Harris. Part B /

• Άλλοι συγγραφείς: Sabin, John R. (Επιμελητής έκδοσης), Cabrera-Trujillo, Remigio (Επιμελητής έκδοσης)
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: London : Academic Press, an imprint of Elsevier, 2016.
• Έκδοση: First edition.
• Σειρά: Advances in quantum chemistry ; 72.
• Θέματα: Mathematical physics.; Chemistry > Mathematics.; SCIENCE / Energy; SCIENCE / Mechanics / General; SCIENCE / Physics / General; Electronic books.

 This volume presents a series of articles concerning current important topics in quantum chemistry. 

 Machine generated contents note: 1.Finite Temperature Quantum Effects in Many-Body Systems by Classical Methods / Sandipan Dutta -- 1.Introduction and Motivation -- 2.Definition of the Effective Classical System -- 3.Pair Correlations In the Uniform Electron Gas -- 4.Charges In a Harmonic Trap -- 5.Discussion -- Acknowledgments -- References -- 2.Response of a DNA Hydrogen Bond to a Force in Liquid / Predrag Krstic -- 1.Introduction -- 2.Theoretical Model -- 3.Results and Discussion -- 4.Conclusions -- Acknowledgment -- References -- 3.Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III: First Application to the Static Polarizabilities of the C20 Isomers and of the Biphospholylidene Dioxide and Disulfide Oligomers / Jorge A. Morales -- 1.Introduction -- 2.Theory -- 3.Computational Details, Results, and Discussion -- 4.Conclusions -- Acknowledgments -- References -- 4.Absorption and Emission Spectra of Anthracene-9-Carboxylic Acid in Solution Within the Polarizable Continuum Model: A Long-Range Corrected Time Dependent Density Functional Study / William Rodriguez-Cordoba -- 1.Introduction -- 2.Experimental and Computational Details -- 3.Results and Discussion -- 4.Conclusions -- Acknowledgments -- References -- 5.Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Element Discrete Variable Representation / Klaus Bartschat -- 1.Foreword -- 2.Introduction -- 3.Methodology -- 4.Application of the FE-DVR/SIL Approach: Two-Photon DI of the Helium Atom -- 5.Performance and Scaling of the Helium FE-DVR Code -- 6.Summary, Conclusions, and Future Directions -- Acknowledgments -- References -- 6.Recent Progress in the Variational Orbital Approach to Atomic and Molecular Electronic Structure / Carlos F. Bunge -- 1.Introduction -- 2.Molecular CI -- 3.Atomic CI -- 4.Conclusions and Roadmap -- Acknowledgments -- References -- 7.On the Ground State Structures and Energy Properties of ConPdn (n = 1 -- 10) Clusters / Patrizia Calaminici -- 1.Introduction -- 2.Computational Details -- 3.Results and Discussion -- 4.Conclusions -- Acknowledgments -- References -- 8.Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method / Stanislaw A. Kucharski -- 1.Introduction -- 2.Synopsis of the Theory -- 3.Results and Discussion -- 4.Conclusions -- Acknowledgments -- References -- 9.The Dirac Equation as Guide to Nonrelativistic Hamiltonian Terms / Yngve Ohrn -- 1.Introduction -- 2.Basic Equations -- 3.Partitioning of the Dirac Equation -- 4.Point Nucleus and Hyperfine Interactions -- References.