Computational Molecular Science Research Team

The primary goal of the present project is to develop our own theoretical and computational molecular theory in order to perform first-principle calculations on large-size and complicated molecular systems including nano- and bio-materials. The project involves the novel development of theory, algorithm, and software, which will be made possible through the collaborative use of the K computer across the fields of computational science and computer science. We hope to lead the way toward a new frontier of computational molecular science.

Research Subjects

• Development of large-scale molecular theory
• Development of accurate molecular theory
• Development of relativistic molecular theory
• Development of ab initio molecular orbital software

Publications

1. T. Nakajima, K. Hirao:
   "The Douglas-Kroll-Hess approach"
   Chem. Rev. 385-402 (2012)
2. T. Nakajima, Y. Nakatsuka:
   "Relativistic quantum Monte Carlo method"
   Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends, edited by J. Leszczynski, M. K. Shukla, H. de Rode (Springer), 293-317 (2012)