<i>Ab initio</i>prediction of the electronic and optical excitations in polythiophene: Isolated chains versus bulk polymer
<i>Ab initio</i>prediction of the electronic and optical excitations in polythiophene: Isolated chains versus bulk polymer
We calculate the electronic and optical excitations of polythiophene using the GW (G stands for one-electron Green function, W for the screened Coulomb interaction) approximation for the electronic self-energy, and include excitonic effects by solving the electron-hole Bethe-Salpeter equation. Two different situations are studied: excitations on isolated chains and excitations …