Toru Shiozaki Assistant Professor

Research Statement

We develop novel electronic structure theories to realize quantitative modeling of materials and biological systems. In particular, we seek to understand and predict photochemical processes in molecular and biological systems, as well as in photo-responsive materials, using a combination of highly accurate electron correlation methods and non-adiabatic dynamics approaches. We are also interested in applying these methods to transition metal complexes in the active sites of enzymes and to adsorbed molecules on the semiconductor and metal surfaces. The development of electronic structure theories and their massively parallel implementation, as well as computational chemical studies using them, are the focus of our research.

Selected Publications

S. M. Parker and T. Shiozaki, Active space decomposition with multiple sites: Density matrix renormalization group algorithm, J. Chem. Phys. 141, 211102 (2014)

S. M. Parker and T. Shiozaki, Quasi-diabatic states from active space decomposition, J. Chem. Theory Comput. 10, 3738 (2014)

S. M. Parker, T. Seideman, M. A. Ratner, and T. Shiozaki, Model Hamiltonian analysis of singlet fission from first principles, J. Phys. Chem. C 118, 12700 (2014)

T. Shiozaki, Analytical nuclear gradients of density-fitted Dirac–Fock theory with a 2-spinor basis, J. Chem. Theory and Comput. 9, 4300 (2013)

S. M. Parker, T. Seideman, M. A. Ratner, and T. Shiozaki, Active-space decomposition for molecular dimers, J. Chem. Phys. (Comm.) 139, 021108 (2013)

M. S. Kelley and T. Shiozaki, Large-scale Dirac–Fock–Breit method using density fitting and 2-spinor basis functions, J. Chem. Phys. 138, 204113 (2013)

T. Shiozaki, An efficient algorithm for evaluating the Breit and spin-spin coupling integrals, J. Chem. Phys. (Comm.) 138, 111101 (2013)

Selected Honors/Awards

  • Distinguished Teaching Award, Northwestern Undergraduate Chemistry Council (2014)
  • National Science Foundation CAREER Award (2014–2019)
  • Air Force Office of Scientific Research Young Investigator (2014–2017)
  • Japan Society for the Promotion of Science Fellowship (2008–2012)