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Low-scaling with benchmark accuracy and application to phosphorene nanosheets
Jan Wilhelm, Patrick Seewald, Dorothea Golze
is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional implementation, however, its computational cost is $…
Relativistic correction scheme for core-level binding energies from
Levi Keller, Volker Blum, Patrick Rinke +1
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the approximation, which does…
From flat to tilted: gradual interfaces in organic thin film growth
Laura Katharina Scarbath-Evers, René Hammer, Dorothea Golze +3
We investigate domain formation and local morphology of thin films of -sexithiophene (-6T) on Au(100) beyond monolayer coverage by combining high resolution scanning tunnelin…
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…
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
Annika Stuke, Christian Kunkel, Dorothea Golze +5
Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets w…