Time-dependent density functional approach to chemical reactions induced by electronic double excitations

TOMBO: All-electron mixed-basis approach to condensed matter physics

“…It also has been applied to first-principles MD simulations of foreign atom insertion into a fullerene [48] and a carbon nanotube [49]. The powerfulness of TOMBO is not only based on these features but also based on the fact that it enables us to perform the state-of-the-art calculations such as time-dependent DFT [50][51][52][53][54][55][56][57], GW approximation [58][59][60][61][62][63], GW+T-matrix method [64][65][66][67][68][69], Bether-Salpeter equation [70][71][72][73][74][75], and an estimation of on-site Coulomb energy for molecular Mott insulator [76]. Using these methods, we expect that TOMBO will solve the problems related to electron correlations, electronic structure around the band gap, excitation spectra, and so forth.…”

Light-harvesting function through one-by-one electron and hole transfer in a methane-lithium system

“…15 The method is the same as that used in the previous report on the chemical reactions. 16 In this method, we use the eigenstates k ͑r , t͒ and the eigenvalues ⑀ k ͑t͒ satisfying H͑t͒ k ͑r,t͒ = ⑀ k ͑t͒ k ͑r,t͒. ͑2͒…”

“…We use the all-electron mixed basis approach 16 in which wave functions are expressed in terms of both atomic orbitals ͑AO's͒ and plane waves ͑PW's͒. This basis can almost span the complete space of the system.…”

Time-Dependent Schrödinger Equation Approach and Bethe-Salpeter Equation Approach

“…A possible strategy to integrate eq. (2) is described as follows: One may use the spectral method, [14][15][16][17] in which the wavepacket is expanded in terms of the eigenfunctions of the Hamiltonian as …”

“…12,13) We have also applied the timedependent Kohn-Sham equation coupled with the Newtonian equation of motion for nuclei to chemical reactions in electronic excited states [14][15][16] and to light-harvesting function in nano-composites. 17) Also the TDLDA approach in the self-consistent response function formalism has been successfully used in the investigation of photoabsorption spectra.…”