Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen

• DOI: 10.1021/acs.jctc.7b00762
• Publication Date: 2017-10-17T20:58:39Z
• Authors: A. Krishnapriyan; P. Yang; A. M. N. Niklasson; M. J. Cawkwell
• Keywords: Transferability; Tight binding

New parametrizations for semiempirical density functional tight binding (DFTB) theory have been developed by the numerical optimization of adjustable parameters to minimize errors in atomization energy and interatomic forces with respect ab initio calculated data. Initial guesses radial dependences Slater-Koster bond integrals overlap were obtained from minimum basis calculations. The pair potentials represented simple analytic functions. these functions optimized simulated annealing steepest descent algorithms value an objective function that quantifies error between DFTB model accuracy transferability resulting models C, H, N, O system assessed comparing predicted energies equilibrium molecular geometries small molecules not included training data provide accurate predictions properties hydrocarbons more complex containing O.