3 papers
physics.chem-ph2026
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Anna Hehn +40
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
physics.chem-ph2025
Approximations of the Iterative Stockholder Analysis scheme using exponential basis functions
YingXing Cheng, Benjamin Stamm
In this work, we introduce several approximations of the Iterative Stockholder Analysis (ISA) method based on exponential basis functions. These approximations are categorized into…
physics.chem-ph2025
A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix
Liwei Zhang, Patrizia Mazzeo, Michele Nottoli +3
The Kohn-Sham (KS) density matrix is one of the most essential properties in KS density functional theory (DFT), from which many other physical properties of interest can be derive…