Takashi Tsuchimochi

Learn More
Our previously developed constrained-pairing mean-field theory (CPMFT) is shown to map onto an unrestricted Hartree-Fock (UHF) type method if one imposes a corresponding pair constraint to the correlation problem that forces occupation numbers to occur in pairs adding to one. In this new version, CPMFT has all the advantages of standard independent particle(More)
We present a mean-field approach for accurately describing strong correlations via electron number fluctuations and pairings constrained to an active space. Electron number conservation is broken and correct only on average, but both spin and spatial symmetries are preserved. Optimized natural orbitals and occupations are determined by diagonalization of a(More)
The influence of the third molars on mandibular incisor crowding has been extensively studied but remains controversial. The purpose of this study was to ascertain whether, in Mongolian subjects, the lower third molar can affect anterior crowding and/or the inclination of teeth in the lower lateral segments. Panoramic radiographs, 45° oblique cephalograms,(More)
The recently proposed constrained-pairing mean-field theory (CPMFT) is here extended to include exchange and correlation effects from density functional theory (DFT) via alternative densities. We transform from alpha and beta spin densities to alternatives based on the total and on-top pair densities. This transformation is needed because CPMFT produces(More)
The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Abstract The constrained density functional theory–configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical(More)
Projected Hartree-Fock (PHF) has recently emerged as an alternative approach to describing degenerate systems where static correlation is abundant, when the spin-symmetry is projected. Here, we derive a set of linearized time-dependent equations for PHF in order to be able to access excited states. The close connection of such linear-response time-dependent(More)
Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an(More)
Restricted open-shell Kohn-Sham (ROKS) theory provides a powerful computational tool for calculating singlet excited state energies and dynamics. However, the possibility of multiple solutions to the ROKS equations - with the associated difficulty of automatically selecting the physically meaningful solution - limits its usefulness for intensive(More)
The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the electronic energy at just a single nuclear configuration,(More)
The Sakurai-Sugiura projection (SS) method was implemented and numerically assessed for diagonalization of the Hamiltonian in time-dependent density functional theory (TDDFT). Since the SS method can be used to specify the range in which the eigenvalues are computed, it may be an efficient tool for use with eigenvalues in a particular range. In this(More)
  • 1