most citedDevelopment of data-driven spd tight-binding models of Fe -- parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants

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cond-mat.mtrl-sci2020★ 1 cited

Development of data-driven spd tight-binding models of Fe -- parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants

Bartosz Barzdajn, Alexander M Garrett, Thomas M Whiting +1

Quantum-mechanical (QM) simulations, thanks to their predictive power, can provide significant insights into the nature and dynamics of defects such as vacancies, dislocations and…