density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
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cond-mat.mtrl-sci2003★ 93 cited
First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic system
P. Giannozzi, F. De Angelis, R. Car
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition…
cond-mat.mtrl-sci2003★ 51 cited
Kinetic theory of quantum transport at the nanoscale
Ralph Gebauer, Roberto Car
We present a quantum-kinetic scheme for the calculation of non-equilibrium transport properties in nanoscale systems. The approach is based on a Liouville-master equation for a red…