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physics.chem-ph2023
DeePKS Model for Halide Perovskites with the Accuracy of Hybrid Functional
Qi Ou, Ping Tuo, Wenfei Li +3
Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density f…
physics.chem-ph2022★ 17 cited
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
Wenfei Li, Qi Ou, Yixiao Chen +9
Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanica…
physics.chem-ph2022★ 28 cited
INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations
D. Vale Cofer-Shabica, Maximilian F. S. J. Menger, Qi Ou +3
The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronoun…