3 papers
physics.chem-ph2026
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
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
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…
physics.chem-ph2024
The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
Mattia Bondanza, Tommaso Nottoli, Michele Nottoli +3
We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library…