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Donor and acceptor levels of organic photovoltaic compounds from first principles
Ismaila Dabo, Andrea Ferretti, Cheol-Hwan Park +4
Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Ne…
First Principles Quantum Transport with Electron-vibration Interactions: A Maximally Localized Wannier Function Approach
Sejoong Kim, Nicola Marzari
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional…
Transport properties of room temperature ionic liquids from classical molecular dynamics
Oliviero Andreussi, Nicola Marzari
Room Temperature Ionic Liquids (RTILs) have attracted much of the attention of the scientific community in the past decade due the their novel and highly customizable properties. N…