no code implementations • 22 Dec 2020 • Sijia S. Dong, Marco Govoni, Giulia Galli
We show that our approach yields a model for the screening that is transferable between multiple configurations sampled during first principles molecular dynamics simulations; hence it leads to a substantial improvement in the efficiency of calculations of finite temperature spectra.
Interpretable Machine Learning Materials Science Chemical Physics Computational Physics
2 code implementations • 16 May 2020 • He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni, Giulia Galli
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT).
Materials Science
no code implementations • 25 Feb 2020 • He Ma, Marco Govoni, Giulia Galli
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits.
Materials Science Chemical Physics Quantum Physics