Christian S Ahart

most citedEnabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions

11 citations · 11 across the 3 of their papers we have counts for

collaborators

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…

cond-mat.mtrl-sci2026

Polaron Transport in TiO $_{2}$ from Machine Learning Molecular Dynamics

Christian S. Ahart, Denan Li, Jochen Blumberger +1

Transition metal oxides have attracted much attention as photo(electrochemical)-catalysts but practical applications are typically hampered by their low and anisotropic charge mobi…

cond-mat.mtrl-sci2024★ 11 cited

Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions

Christian S. Ahart, Sergey Chulkov, Clotilde S. Cucinotta

Density functional theory (DFT) combined with non-equilibrium Greens functions (NEGF) is a powerful approach to model quantum transport under external bias potentials, at reasonabl…

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

Polaron Transport in TiO2​ from Machine Learning Molecular Dynamics

Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions

Polaron Transport in TiO $_{2}$ from Machine Learning Molecular Dynamics