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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…
cond-mat.mtrl-sci2016
Crystal Structure Prediction of Molecular Crystals from First Principles: Are we there yet?
Cong Huy Pham, Emine Kucukbenli, Stefano de Gironcoli
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the…