most citedEnhancing the Accuracy of Density Functional Tight Binding Models Through ChIMES Many-body Interaction Potentials

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cond-mat.mtrl-sci2023★ 24 cited

Enhancing the Accuracy of Density Functional Tight Binding Models Through ChIMES Many-body Interaction Potentials

Nir Goldman, Laurence E. Fried, Rebecca K. Lindsey +2

Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than pos…