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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.
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.
For design purposes one needs to relate the structure of proposed
materials to their NLO (nonlinear optical) and other properties,
which is a situation where theoretical approaches can be very
helpful in providing suggestions for candidate systems that
subsequently can be synthesized and studied experimentally. This
brief describes the quantum-mechanical treatment of the response to
one or more external oscillating electric fields for molecular and
macroscopic, crystalline systems. To calculate NLO properties of
large systems, a linear scaling generalized elongation method for
the efficient and accurate calculation is introduced. The reader
should be aware that this treatment is particularly feasible for
complicated three-dimensional and/or delocalized systems that are
intractable when applied to conventional or other linear scaling
methods.
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