7 papers
Unlocking Cryogenic Energy Storage by Constructing Dipole Glass with Unit-cell-level Polar Disorder
Yangyang Si, Denan Li, Yijie Li +21
Cryogenic energy storage is vital for frontier technologies including deep-space exploration and quantum computing, yet conventional electrochemical energy systems fail below ~230…
Disentangling the Discrepancy Between Theoretical and Experimental Curie Temperatures in Ferroelectric PbTiO
Denan Li, Christian S. Ahart, Shi Liu
Accurately predicting the Curie temperature () of ferroelectrics from first principles remains a major challenge, as theoretical estimates often fall significantly below exper…
Polaron Transport in TiO 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…
GPUMDkit: A User-Friendly Toolkit for GPUMD and NEP
Zihan Yan, Denan Li, Xin Wu +20
Machine-learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds. The graphics proce…
Tunable spin-phonon polarons in a chiral molecular qubit framework
Aimei Zhou, Ruihao Bi, Zhenghan Zhang +22
Chiral structures that produce asymmetric spin-phonon coupling can theoretically generate spin-phonon polarons -- quasiparticles exhibiting non-degenerate spin states with phonon d…
Are Foundational Atomistic Models Reliable for Finite-Temperature Molecular Dynamics?
Denan Li, Jiyuan Yang, Xiangkai Chen +2
Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of class…