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4 papers
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
Charge Transport in Semiconductors Assembled from Nanocrystals
Nuri Yazdani, Samuel Andermatt, Maksym Yarema +7
The potential of semiconductors assembled from nanocrystals (NC semiconductors) has been demonstrated for a broad array of electronic and optoelectronic devices, including transist…
Pushing Back the Limit of Ab-initio Quantum Transport Simulations on Hybrid Supercomputers
Mauro Calderara, Sascha Brueck, Andreas Pedersen +3
The capabilities of CP2K, a density-functional theory package and OMEN, a nano-device simulator, are combined to study transport phenomena from first-principles in unprecedentedly…
Ab-initio Modeling of CBRAM Cells: from Ballistic Transport Properties to Electro-Thermal Effects
Fabian Ducry, Alexandros Emboras, Samuel Andermatt +4
We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's…