Introduction (to a Book on Applications of Local-Density-Functional Methods in Chemistry)
Abstract
This book contains the work of people who spoke and presented posters at the Ohio Supercomputer Center Workshop on Theory and Applications of Density Functional Theory in Chemistry, in Columbus Ohio that was organized by the editors, Jan Labanowski and Jan Andzelm. A large fraction of those attending the conference were people from different corners of chemistry who were simply curious about density functional theory in chemistry. As this book demonstrates, there was and is the expectation that density functional methods will enable first principles treatment of chemical systems that are significantly large and more complex than those accessible by ab initio methods. If the field of computational density functional chemistry is new to you, I thank you for letting your curiosity lead you to read at least a portion of this book. The field is rather new compared to most semiempirical and ab initio methods of quantum chemistry. Density functional theory has its origins in solid state physics, and that origin can be traced by simply considering the titles of two related earlier conference proceedings, which include work by many of the contributors to this volume. The field has evolved sufficiently to focus exclusively on the chemical aspects of density functional theory now. (TTL)
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 01, 1990
- Accession Number
- ADA228769
Entities
People
- Brett I. Dunlap
Organizations
- United States Naval Research Laboratory