Bun Chan (Graduate School of Engineering, Nagasaki University)
Towards a DFT with Optimal Compromise Between Accuracy and Efficient, and Into a Future of Streamlined Development
8 August 2018 (Wed) 15:00-16:00 S514 Seminar Room
The ascendancy of computational quantum chemistry in chemical research owes a great deal to the development of reliable and efficient density functional theory (DFT) methods.  This seminar will focus mainly on our own recent journey in the development of refined DFT methods that are sound in their fundamental, simple in their formulation, accurate in their prediction, and efficient in their usage.  We will also dedicate part of this presentation to the topic of using reference data sets for DFT development, and we will showcase our unique approach for utilizing these compilations in the most efficient manner.

  1. Chan, B.; Song, J.-W.; Kawashima, Y.; Hirao, K. J. Comput. Chem.201536, 871.
  2. Chan, B.; Song, J. W.; Kawashima, Y.; Hirao, K. J. Comput. Chem.201637, 1306.
  3. Chan, B.; Kawashima, Y.; Hirao, K. J. Comput. Chem.201738, 2307.
  4. Chan, B.; Kawashima, Y.; Hirao, K. J. Comput. Chem.DOI:10.1002/jcc.25383.
  5. Chan, B. J. Chem. Theory Comput.accepted, manuscript ID: ct-2018-005143.R1.