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Department of Chemistry, Graduate School of Science, Kyoto University
 

Takeshi Yanai (Associate professor)

Field of Expertise:
Quantum Chemistry, Theoretical Chemistry, Computational Chemistry
Research Interests:
  1. Methods and algorithms for molecular electronic structure theory, electron correlation theory, and quantum chemical calculations
  2. Quantum chemistry of bioinorganic systems using density matrix renormalization group method.
  3. Theoretical research of radicals and electronic excitations in conjugated organic molecules and materials
Recent Papers:
  1. “Highly scalable multireference configuration interaction theory with internal contraction of density matrix renormalization group wave function,” M. Saitow, Y. Kurashige, and T. Yanai, J. Chem. Phys. 139, 044118 (15 pages) (2013).
  2. “Entangled quantum electronic wavefunctions of the Mn4Ca cluster in photosystem II,” Y. Kurashige, G. K-L. Chan, and T. Yanai, Nature Chem. 5, 660-666 (2013).
  3. “More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory,” W. Mizukami, Y. Kurashige, T. Yanai, J. Chem. Theo. Comp. 9, 401-407 (2012).
  4. “Canonical transcorrelated theory with projected Slater-type geminals,” T. Yanai and T. Shiozaki, J. Chem. Phys. 136, 084107 (2012) (9 pages).
  5. “Second-order perturbation theory with a DMRG self-consistent field reference function: Theory and application to the study of chromium dimer,” Y. Kurashige and T. Yanai, J. Chem. Phys. 135, 094104 (2011) (9 pages).
  6. “High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds,” Y. Kurashige and T. Yanai, J. Chem. Phys. 130, 234114 (2009) (21 pages).
  7. “Orbital Optimization in Density Matrix Renormalization Group, with applications to polyenes and β-carotene”, D. Ghosh, J. Hachmann, T. Yanai and G. K-L. Chan, J. Chem. Phys. 128, 144117 (2008)(14 pages).
  8. “Multiresolution quantum chemistry in multiwavelet bases: Time-dependent density functional theory with asymptotic corrected potentials in local density and generalized gradient approximations”, T. Yanai, R. J. Harrison, and N. C. Handy, Mol. Phys. (Handy Special Issuse) 103, 413-424 (2005).
  9. “A new hybrid exchange-correlation functional using the Coulomb-Attenuating Method (CAM-B3LYP)”, T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51-57 (2004).
  10. “Recent progress in Relativistic Electronic Structure Theory”, T. Yanai, T. Nakajima, Y. Ishikawa, and K. Hirao, Recent Advances in Computational Chemistry Vol. 5, “RECENT ADVANCES IN RELATIVISTIC MOLECULAR THEORY”, edited by K. Hirao and Y. Ishikawa (World Scientific, Singapore, 2004), pp. 221-246.
Contact Information:
Phone: +81-564-55-7301
FAX: +81-564-53-4660
E-mail: yanait + @ims.ac.jp
Link:
Group website

This page was last modified on 05 April 2018.
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