Mathematical Challenges from Theoretical/Computational Chemistry

Abstract

Abstract : A workshop on mathematical challenges in chemistry was held and recommendation made. Although much of its discovery process is descriptive and qualitative, chemistry is fundamentally a quantitative science. It serves a wide range of human needs, activities, and concerns. The mathematical sciences provide the language for quantitative science, and this language is growing in many directions as computational science in general continues its rapid expansion. A timely opportunity now exists to strengthen and increase the beneficial impacts of chemistry by enhancing the interaction between chemistry and the mathematical sciences. Computational chemistry is a natural outgrowth of theoretical chemistry, the traditional role of which involves the creation and dissemination of a penetrating conceptual infrastructure for the chemical sciences, particularly at the atomic and molecular levels. The mathematical sciences have been indispensable allies and have provided vital tools for that role. Theoretical chemistry has also sought to devise and to implement quantitative algorithms for organizing massive amounts of data from the laboratory, and for predicting the course and extent of chemical phenomena in situations that are difficult or even impossible to observe directly; thus, today it is difficult to classify many lines of research as either 'theoretical' or 'computational.' This report tends toward the term theoretical/computational-any distinction between the two areas is rather misleading because the subject demands both quantitative characterization and conceptual understanding.