5 papers
Reducing the Complexity of Density-Matrix Functionals in a Real-Space-Decomposed DF+RDMF Scheme with the Adaptive Cluster Approximation
Konstantin Tamoev, Robert Schade, Thomas D. Kühne
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluat…
The CP-PAW code package for first-principles calculations from a user's perspective
Peter E. Blöchl, Robert Schade, Lukas Allen-Rump +5
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as sol…
Otus Supercomputer
Sadaf Ehtesabi, Manoar Hossain, Tobias Kenter +12
Otus is a high-performance computing cluster that was launched in 2025 and is operated by the Paderborn Center for Parallel Computing (PC2) at Paderborn University in Germany. The…
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
PHOENIX -- Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear Schrödinger equations with integrated extensions
Jan Wingenbach, David Bauch, Xuekai Ma +3
In this work, we introduce PHOENIX, a highly optimized explicit open-source solver for two-dimensional nonlinear Schrödinger equations with extensions. The nonlinear Schrödinger…