PaperAdiabaticity in first-principles molecular dynamicsPeter E. Blöchl, M. ParrinelloPhysical Review B
PaperFinite-temperature characterization of ferrocene from first-principles molecular dynamics simulationsPeter Margl, Karlheinz Schwarz, et al.The Journal of Chemical Physics
PaperGeneralized separable potentials for electronic-structure calculationsPeter E. BlöchlPhysical Review B
PaperFirst-principles calculations of diffusion coefficients: Hydrogen in siliconPeter E. Blöchl, C.G. Van De Walle, et al.Physical Review Letters
