Toru Shiozaki Assistant Professor

Research Statement

We develop novel electronic structure theories to realize quantitative modeling of molecules and materials. In particular, his team seeks to understand excitonic processes in organic semiconductors, predict magnetic properties of f-element complexes and give mechanistic insight into photochemical dynamics. The Shiozaki group implements these advanced theories into parallel programs in the BAGEL package, which is publicly available under the GNU Public License.

Selected Publications

M. K. MacLeod and T. Shiozaki, Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory, J. Chem. Phys. 142, 051103 (2015)

J. E. Bates and T. Shiozaki, Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization, J. Chem. Phys. 142, 044112 (2015)

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)

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

Selected Honors/Awards

  • Alfred P. Sloan Research Fellowship (2015-2017)
  • 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)