MANA Computational Physical Chemistry (CPC) Team

Selected presentations

• Seminar of Frontiers in Nanoscience and Technology, JAIST
  - Yoshitaka Tateyama "TDDFT approaches to excited-state properties: omega-domain and t-domain"
• 1st Intl Conf of the Grand Challenge to Next-Generation Integrated Nanoscience
  - Yoshitaka Tateyama "TBA"
  - Chunping Hu et al. "TBA"
• Intl Conf on Quantum Simulators and Design 2008 (QSD2008)
  - Yoshitaka Tateyama et al. "Overestimation of excitation energy in DFT and TDDFT calcs" :Oral
  - Chunping Hu et al. "Calculations of atomic excitation energies by TDDFT with MLR"
  
• Yoshitaka Tateyama: Density-functional constrained molecular dynamics energy gap (DF-CMD-EG) method for free energy calculation of chemical reaction coupled to electron transfer, FADFT symposium, ISSP, The University of Tokyo (Kashiwa, Japan), 2007 8/1-3.
• Yoshitaka Tateyama: First-principles MD techniques for free energy analysis of redox reactions in solution, The 9th Asian Workshop on First-Principles Electronic Structure Calculations, Korean Institute for Advanced Study [KIAS], (Seoul, Korea), 2006 11/6-8
• Yoshitaka Tateyama: Photoexcitation induced electron-ion dynamics by real-time propagation TDDFT, CECAM workshop ‘New developments for first-principles molecular dynamics simulations in condensed matter and molecular physics, CECAM (Lyon, France), 2006 5/15-18

Selected publications

• "Free energy calculation of water addition coupled to reduction of aqueous RuO4-", Yoshitaka Tateyama, Jochen Blumberger, Takahisa Ohno, and Michiel Sprik, J. Chem. Phys. 126, 204506 (2007).
• "Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene", Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno, and Yoshiyuki Miyamoto, J. Chem. Phys. 124, 124507 (2006).
• "Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes", Yoshitaka Tateyama, Jochen Blumberger, Michiel Sprik, and Ivano Tavernelli, J. Chem. Phys. 122, 234505 (2005).
• "Stability and clusterization of hydrogen-vacancy complexes in alpha-Fe: An ab-initio study", Yoshitaka Tateyama, and Takahisa Ohno, Phys. Rev. B67, 174105 (2003).
• "Atomic-scale effects of hydrogen in iron toward hydrogen embrittlement: Ab-initio study", Yoshitaka Tateyama, and Takahisa Ohno, ISIJ Int. 43, 573 (2003)