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A long-range correction scheme for generalized-gradient-approximation exchange functionals
We propose a new long-range correction scheme that combines generalized-gradient-approximation (GGA) exchange functionals in density-functional theory (DFT) with the ab initio Hartree–Fock exchangeExpand
An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations.
It is shown that nuclear volume effects are negligibly small on the U-O bond length and two force constants of UO(2) (2+). Expand
A long-range-corrected time-dependent density functional theory.
It was found that LC-TDDFT clearly reproduces the correct asymptotic behavior of the charge-transfer excitation energy of ethylene-tetrafluoroethylene dimer for the long intramolecular distance, unlike a conventional far-nucleus asymPTotic correction scheme. Expand
We analyze the Colle–Salvetti correlation functional and propose a new simplified correlation functional called the one-parameter progressive (OP) functional. It contains only one semiempiricalExpand
Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6.
N-mode coupling representations of the quartic force field (nMR-QFF) are presented, which include terms up to n normal coordinate couplings in a fourth-order polynomial potential energy function, and will help quantitative evaluations of vibrational energies of a general molecule with a reasonable computational cost. Expand
Relativistic and correlated calculations on the ground and excited states of ThO
We report on the performance of the third-order Douglas-Kroll ab initio model potential (DK3-AIMP) method-based electron-correlated spin-orbit calculations. Our treatment assumes that the problem canExpand
Relativistic electronic structure theory
The theoretical and technical foundations are presented for the efficient relativistic electronic structure theories to treat heavy‐atomic molecular systems and good accuracy can be obtained with the third‐order DK (DK3) Hamiltonian. Expand
Advanced Institute for Computational Science (AICS): Japanese national high-performance computing research institute and its 10-petaflops supercomputer “K”
AICS is presented in the context of the national high-performance computing infrastructure of Japan and some notable simulation research using the K computer will be briefly discussed. Expand
A density functional study of van der Waals interactions
The applicability of density functional theory(DFT) to van der Waals (vdW) calculations are investigated by using the long-range exchange correction scheme and the Andersson–Langreth–Lundqvist vdWExpand
Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells.
The absorption spectra of coumarin derivative dyes, which have been synthesized for efficient dye-sensitized solar cells, are investigated using time-dependent density functional theory, configuration interaction single (CIS) method, and approximate coupled cluster singles and doubles method. Expand