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Research Interests
Relativistic Many-Body Theory; Ab Initio Monte Carlo/Molecular Dynamics Simulation of Many-Body Systems; Theoretical modeling and simulation of electrochemical systems
Research Focus
Relativistic many-body theory for atoms and molecules: Heavy atom species are many-electron systems with complicated state structures which push conventional computational techniques to their limits. During the last two decades, we have been trying to find suitable fully relativistic SCF and many-body theories (e.g., relativistic many-body perturbation theory and relativistic coupled cluster theory) for atoms and molecules as a means of turning physical pictures of electronic systems in which relativistic and QED effects are not negligible into ab initio computational tools, and of extracting from the Dirac relativistic electron theory more nearly correct physical pictures.
Ab initio Monte Carlo/molecular dynamics studies of structure and dynamics of polyatomic systems and solid/liquid interface: The major difficulty in computer simulations of the structure and dynamics of metal, semiconductor and molecular clusters is the description of the many-body interactions. The pair-wise approximation commonly used to describe these systems does not work well for covalent and metallic systems where many-body interactions play a crucial role. We have developed ab initio molecular dynamics and replica Monte Carlo algorithms that describe the many-body interactions in these clusters in terms of ab initio correlated method.
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ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (2019)
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Tsuneomi Kawasaki,Yasuyuki Ishikawa, Yoshihiro Minato, Takashi Otsuka,Shigeru Yonekubo,Itaru Sato,Takanori Shibata,Arimasa Matsumoto,Kenso Soai
Arturo J. Hernandez-Maldonado,Yasuyuki Ishikawa,Raphael G. Raptis, Bernadette Luna, Lila Mulloth, Christian Junaedi,Subir Roychoudhury,Jay L. Perry
ADVANCED NANOMATERIALS FOR AEROSPACE APPLICATIONSpp.71-99, (2015)
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