In order to propose creation and effective use of clean chemical energies, we have performed the following projects: (1) Theoretical design of quantum functional materials for effective use of solar energy: Theoretical estimate of decohence time for the transition between two-electron and one-electron excited states of PbSe quantum dots. (2) Development of UTChem program package for theoretical design of quantum functional materials: 1.The Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals, 2. A dual-level approach to density functional theory, 3. An efficient scheme of time-dependent density functional theory. (3) Development of theoretical models for electron transfer and chemical reactions:1. A proposal for the general theory of validity of the Born-Oppenheimer approximation, 2. Mechanism of proton and electron transfers, 3. Development of a theory for electron-nuclear dynamics and its application to the ststems under intense photon fields.
Solar energy, PbSe quantum dots, electronic structure theory, UTChem, Born-Oppenheimer approximation, electron-nuclear dynamics