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

Abstract

Carrying out a semiclassical molecular dynamics simulation of a CH4-Li2 system by using the time-dependent local density approximation of the time-dependent density functional theory, we find that one-by-one electron and hole transfer takes place from CH4 to Li2 when an electron is excited in CH4. Probability of the transfer is low when the molecules are fixed, but it increases when the molecules are freely relaxed or Li2 has 1 eV of initial velocity.

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.…”

Dynamics simulation of a π-conjugated light-harvesting dendrimer II: phenylene-based dendrimer (phDG2)

“…where H (t) is the electronic part of the Hamiltonian and ψ j (r, t) denotes the wavepacket of the j th level. We use the spectral method to accurately integrate the TDKS equation with respect to time [15,16]. In this method, we use the eigenstates and eigenvalues that satisfy…”

“…In this work, we perform a semi-classical Ehrenfest dynamics simulation similar to our previous studies [4,15]. We use the time-dependent local density approximation (TDLDA), i.e.…”

Theoretical Study on Exciton Recurrence Motion in Anthracene Dimer Using the Ab Initio MO-CI Based Quantum Master Equation Approach

“…Coherent and incoherent (relaxation) dynamics of exciton (electron−hole pair) in molecular aggregates and supermolecular systems is one of the recent hot topics in view of a fundamental understanding of dynamical quantum phenomena in biological systems as well as in photonics and optoelectronics systems. − Exciton migration − and exciton recurrence motion, − e.g., coherent energy transfer , and oscillatory fluorescence anisotropy of two chromophores, − have been intensely investigated both experimentally and theoretically. The relaxation theory based on the reduced system density matrix formula is widely used to describe various relaxation phenomena, originating in the coupling with surrounding quantum systems, in combination with the molecular aggregate models, e.g., Frenkel exciton model, in which a pair of electron and hole moves under a constraint of taking the same position with each other and of prohibiting the exchange between electrons (holes) at different positions.…”