The paper on acceleration of MC-SCF convergence in AIMD simulation was featured as a JCC’s cover article

The paper on acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multi-configurational wavefunction was selected as a cover article in J. Comput. Chem., Vol. 20, Issue 35 (Cover designed by M. Nakano).

Cover image of JCC

Ab initio molecular dynamics (AIMD) simulation with multi-configurational wavefunction theories is a powerful tool to demonstrate chemical reaction dynamics, particularly for photochemical reactions with non-radiative transitions. However, the high computational costs of ab initio calculations are one of the bottlenecks of AIMD simulations. We extend the Lagrange interpolation of molecular orbital (LIMO) technique, which provides an efficient MO initial guess by MO propagations along the time axis, into multi-configurational self-consistent field (M-CSCF) theories. The extended LIMO method accelerated SCF convergences in AIMD simulations, involving chemical reactions in the excited state.

Yuya got the poster award in 17th Annual Meeting of the Japanese Association of Theoretical Chemists

The poster prize was awarded to Yuya NAKAJIMA, a 3rd year graduate student, in 17th Theoretical Chemistry Symposium held in Nagoya, Japan.

Y. Nakajima, J. Seino, H. Nakai, "Relativistic geometry optimization for heavy element compounds (2) (重元素化合物に対する相対論的構造最適化計算(2))", 1P33/Poster, 05/12/2014, 17:00-18:30.


(¶ This picture was cited from the web site of 17th Annual Meeting of the Japanese Association of Theoretical Chemists.)

第30回化学反応討論会が開催されました

第30回化学反応討論会において、当研究室から1件の口頭発表および1件のポスター発表がありました。

日程:2014年6月4日(水)~6日(金)
場所:イーグレ姫路 あいめっせホール (3F)、市民ギャラリー展示室 (B1F)
主催:第30回化学反応討論会実行委員会

6月5日(木)

  • Hiromi Nakai, Atsushi Ishikawa, "Quantum chemical calculation for condensed-phase free energy: theory and numerical assessments", 2A05/口頭, 10:55-11:20.
  • Atsushi Ishikawa, Hiromi Nakai, "Quantum chemical calculation for condensed-phase free energy: application to chemical reactions in solution", 2P41/ポスター, 13:15-15:15.