Dorothea Golze

activity

20172025

most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 5.5k across the 23 of their papers we have counts for

collaborators

Showing 2021Show all

2 papers · 1 filter

cond-mat.mtrl-sci2021★ 69 cited

Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining density-functional theory and $GW$

Dorothea Golze, Markus Hirvensalo, Patricia Hernández-León +6

We present a quantitatively accurate machine-learning (ML) model for the computational prediction of core-electron binding energies, from which x-ray photoelectron spectroscopy (XP…

physics.chem-ph2021★ 158 cited

Towards GW Calculations on Thousands of Atoms

Jan Wilhelm, Dorothea Golze, Leopold Talirz +2

The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementat…

Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining density-functional theory and GW

Towards GW Calculations on Thousands of Atoms

Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining density-functional theory and $GW$