This note deals with the basics of
quantum chemistry, beginning with introductory theory and methods. It covers the
Schrödinger equation, the Hartree-Fock approach, the use of basis sets and
pseudopotentials. This, along with more advanced topics such as Density
Functional Theory (DFT), multiconfigurational self-consistent field (MCSCF)
methods, as well as techniques for performing calculations for excited states,
introduces solvation models, and global optimization methods, among other
things, and discusses in some detail the GAMESS package in computational
chemistry. The book provides a good framework for beginners, while advanced
students can find appropriate theoretical backbones to support their practical
quantum chemical research.
This note deals with the basics of
quantum chemistry, beginning with introductory theory and methods. It covers the
Schrödinger equation, the Hartree-Fock approach, the use of basis sets and
pseudopotentials. This, along with more advanced topics such as Density
Functional Theory (DFT), multiconfigurational self-consistent field (MCSCF)
methods, as well as techniques for performing calculations for excited states,
introduces solvation models, and global optimization methods, among other
things, and discusses in some detail the GAMESS package in computational
chemistry. The book provides a good framework for beginners, while advanced
students can find appropriate theoretical backbones to support their practical
quantum chemical research.
The
book deals with the topics that are fundamentally related to the
theoretical foundations as well as innovative quantum chemistry
applications in molecular research. It caters to advanced topics, such
as numerical solution of ordinary differential equations with spectral
methods, use of pseudopotentials in composite methods, and quantum
chemical calculations for various chemical systems, including
exploration of molecular mechanisms involved in DNA mutations, charge
carrier mobility in organic electronics, and compounds of high energy
density. This book is designed for researchers and students who seek the
application of quantum chemistry to advanced topics in materials
science, biochemistry, and molecular engineering.