James W Boughton
James W. Boughton | |
|---|---|
 | |
| Born | 1955 |
| Residence | Fayetteville, AR, United States |
| Nationality | USA |
| Known for | Quantum Theory |
| Scientific career | |
| Fields | Computational Chemist |
James W. Boughton (born 1955) is an American Computational Chemist based in Fayetteville, Arkansas, United States. He is known for his work in quantum chemistry, particularly on orbital localization methods used in local electron-correlation calculations.
Biography
Boughton has worked in the field of computational and theoretical chemistry in Fayetteville, Arkansas, home to the University of Arkansas, where he collaborated with the theoretical chemist Peter Pulay on methods for electronic-structure calculations.
Work
Boughton's research concerns Quantum Theory as applied to molecular electronic structure. With Peter Pulay he studied orbital localization procedures for use within the local correlation approach to quantum-chemical calculations. Their 1993 study compared the Boys and Pipek–Mezey localization schemes and described an algorithm for the automatic selection of local virtual orbital spaces, concluding that the Pipek–Mezey procedure was better suited than the Boys procedure for physically well-localized systems in local-correlation applications. This work contributed to the development of efficient methods for treating electron correlation in larger molecules.
Selected works
- Boughton, J. W. and Pulay, P., "Comparison of the Boys and Pipek–Mezey localizations in the local correlation approach and automatic virtual basis selection," Journal of Computational Chemistry, Vol. 14, No. 6, pp. 736–740 (1993).