most citedOn Quantifying Large Lattice Relaxations in Photovoltaic Devices

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cond-mat.mtrl-sci2021

Semi-Automated Creation of Density Functional Tight Binding Models Through Leveraging Chebyshev Polynomial-based Force Fields

Nir Goldman, Kyoung Eun Kweon, Babak Sadigh +8

Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard D…