Frontiers of Quantum Chemistry

Description

The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world. Front Matter ....Pages i-viii Rigorous and Empirical Approaches to Correlated Single-Particle Theories (Johannes T. Margraf, Rodney J. Bartlett)....Pages 1-20 Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study (Tomoo Miyahara, Hiroshi Nakatsuji)....Pages 21-47 Frontiers of Coupled Cluster Chiroptical Response Theory (T. Daniel Crawford)....Pages 49-68 Response Theory and Molecular Properties (Shane M. Parker, Filipp Furche)....Pages 69-86 Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields (Bernard Kirtman, Lorenzo Maschio, Michel Rérat, Michael Springborg)....Pages 87-115 Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules (Benoît Champagne, Pierre Beaujean, Marc de Wergifosse, Marcelo Hidalgo Cardenuto, Vincent Liégeois, Frédéric Castet)....Pages 117-138 Embedding Methods in Quantum Chemistry (Albrecht Goez, Johannes Neugebauer)....Pages 139-179 Calculation of Vibrational Spectra of Large Molecules from Their Fragments (Shigeki Yamamoto, Petr Bouř)....Pages 181-197 Describing Molecules in Motion by Quantum Many-Body Methods (Ove Christiansen)....Pages 199-221 Relativistic Time-Dependent Density Functional Theory for Molecular Properties (Muneaki Kamiya, Takahito Nakajima)....Pages 223-247 Warming Up Density Functional Theory (Justin C. Smith, Francisca Sagredo, Kieron Burke)....Pages 249-271 Quantum Chemistry at the High Pressures: The eXtreme Pressure Polarizable Continuum Model (XP-PCM) (Roberto Cammi)....Pages 273-287 Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States (Naoki Nakatani, Akira Nakayama, Jun-ya Hasegawa)....Pages 289-313 Electron Communications and Chemical Bonds (Roman F. Nalewajski)....Pages 315-351 Molecular Dynamics Simulations of Vibrational Spectra of Hydrogen-Bonded Systems (Mateusz Z. Brela, Marek Boczar, Łukasz Boda, Marek J. Wójcik)....Pages 353-376 Nuclear Quantum Effect and H/D Isotope Effect on Hydrogen-Bonded Systems with Path Integral Simulation (Kimichi Suzuki, Yukio Kawashima, Masanori Tachikawa)....Pages 377-399 Vibrational Linear and Nonlinear Optical Properties: Theory, Methods, and Application (Heribert Reis, David Lauvergnat, Josep M. Luis, Robert Zaleśny)....Pages 401-429 Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene (Tetsuya Taketsugu, Yu Harabuchi)....Pages 431-453 Density Functional Theoretical Studies on Chemical Enhancement of Surface-Enhanced Raman Spectroscopy in Electrochemical Interfaces (Ran Pang, De-Yin Wu, Zhong-Qun Tian)....Pages 455-482 Advances in Anharmonic Methods and Their Applications to Vibrational Spectroscopies (Krzysztof B. Beć, Justyna Grabska, Yukihiro Ozaki)....Pages 483-512