Publication

Software

• “RAQET: Large-scale two-component relativistic quantum chemistry program package”
  M. Hayami, J. Seino, Y. Nakajima, M. Nakano, Y. Ikabata, T. Yoshikawa, T. Oyama, K. Hiraga, S. Hirata, H. Nakai, J. Comput. Chem., 38, 2333-2344 (2018).
• “Release of Relativistic Quantum Chemical Calculation Program RAQET”
  Y. Ikabata, T. Yoshikawa, H. Nakai, J. Comput. Chem. Jpn., 18, A6-A11 (2019) (in Japanese).

Theory and Computational Method

• “Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian”
  J. Seino, H. Nakai, J. Chem. Phys., 136, 244102 (2012).
• “Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb Interaction”
  J. Seino, H. Nakai, J. Chem. Phys., 137, 144101 (2012).
• “Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules”
  J. Seino, H. Nakai, J. Chem. Phys., 139, 034109 (2013).
• “Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation”
  Y. Nakajima, J. Seino, H. Nakai, J. Chem. Phys., 139, 244107 (2013).
• “Frozen core potential scheme with a relativistic electronic Hamiltonian: theoretical connection between the model potential and all-electron treatments”
  J. Seino, M. Tarumi, H. Nakai, Chem. Phys. Lett., 592, 341-348 (2014).
• “Extension of accompanying coordinate expansion and recurrence relations method for general-contraction basis sets”
  M. Hayami, J. Seino, H. Nakai, J. Comput. Chem., 35, 1517-1527 (2014).
• “Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions”
  M. Hayami, J. Seino, H. Nakai, J. Chem. Phys., 142, 204110 (2015).
• “Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree–Fock Method Based on the Infinite-Order Douglas–Kroll–Hess Relativistic Hamiltonian with Local Unitary Transformation”
  Y. Nakajima, J. Seino, H. Nakai, J. Chem. Theory Comput., 12, 2181-2190 (2016).
• “Assessment of self-consistent field convergence in spin-dependent relativistic calculations”
  M. Nakano, J. Seino, H. Nakai, Chem. Phys. Lett., 657, 65-71 (2016).
• “Relativistic frozen core potential scheme with relaxation of core electrons”
  Y. Nakajima, J. Seino, M. Hayami, H. Nakai, Chem. Phys. Lett., 663, 97-103 (2016).
• “Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (I): The unrestricted approach”
  M. Nakano, J. Seino, H. Nakai, Int. J. Quantum Chem., 117, e25356 (2017).
• “Relativistic effect on enthalpy of formation for transition-metal complexes”
  Y. Nakajima, J. Seino, H. Nakai, Chem. Phys. Lett., 673, 24-29 (2017).
• “Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (II): The restricted open-shell approach”
  M. Nakano, R. Nakamura, J. Seino, H. Nakai, Int. J. Quantum Chem., 117, e25366 (2017).
• “Universal formulation of second-order generalized Møller-Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian”
  M. Nakano, J. Seino, H. Nakai, Chem. Phys. Lett., 675, 137-144 (2017).
• “Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method”
  T. Oyama, Y. Ikabata, J. Seino, H. Nakai, Chem. Phys. Lett., 680, 37-43 (2017).
• “Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions”
  M. Nakano, T. Yoshikawa, S. Hirata, J. Seino, H. Nakai, J. Comput. Chem., 38, 2520-2527 (2017).
• “Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant”
  M. Hayami, J. Seino, H. Nakai, J. Chem. Phys., 148, 114109 (2018).
• “Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum”
  M. Hayami, J. Seino, H. Nakai, Int. J. Quantum Chem., 118, e25640 (2018).
• “Extension and acceleration of relativistic density functional theory based on transformed density operator”
  Y. Ikabata, T. Oyama, M. Hayami, J. Seino, H. Nakai, J. Chem. Phys., 150, 164104 (2019).
• “Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method using a Modified Chain-of-Spheres Method”
  T. M. Maier, Y. Ikabata, H. Nakai, J. Chem. Theory Comput., 15, 4745−4763 (2019).
• “Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory”
  T. M. Maier, Y. Ikabata, H. Nakai, J. Chem. Phys., 151, 174114 (2019).
• “Relativistic local hybrid functionals and their impact on 1s core orbital energies”
  T. M. Maier, Y. Ikabata, H. Nakai, J. Chem. Phys., 152, 214103 (2020).

Review and Perspective

• “Large-Scale and Highly Accurate Relativistic Quantum-Chemical Scheme: toward Establishment of Theoretical Foundation for Element Strategy”
  J. Seino, H. Nakai, J. Comput. Chem. Jpn., 13, 1-17 (2014) (in Japanese).
• “Large-Scale Two-Component Relativistic Quantum-Chemical Theory: Combination of the Infinite-Order Douglas–Kroll–Hess Method with the Local Unitary Transformation Scheme and the Divide-and-Conquer Method”
  J. Seino, H. Nakai, Int. J. Quantum Chem., 115, 253-257 (2015).