2011 年 32 巻 10 号 p. 622-628
I describe the first principles nonequilibrium Green's function method for electric transport calculations in molecular junctions. Effects of electron-phonon scatterings were included by the conventional lowest order expansion formalism. Then importance of two concepts, “orbital engineering” and “anchor engineering”, was illustrated by theoretical calculations. Electron-phonon interactions in molecular junctions were also discussed by analysis of inelastic electron tunneling spectrum.