Christian S Ahart

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, 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…

cond-mat.mtrl-sci2026

Disentangling the Discrepancy Between Theoretical and Experimental Curie Temperatures in Ferroelectric PbTiO $_{3}$

Denan Li, Christian S. Ahart, Shi Liu

Accurately predicting the Curie temperature ( $T_{c}$ ) of ferroelectrics from first principles remains a major challenge, as theoretical estimates often fall significantly below exper…

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…

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

Disentangling the Discrepancy Between Theoretical and Experimental Curie Temperatures in Ferroelectric PbTiO3​

Polaron Transport in TiO2​ from Machine Learning Molecular Dynamics

Disentangling the Discrepancy Between Theoretical and Experimental Curie Temperatures in Ferroelectric PbTiO $_{3}$

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