期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 13, 期 12, 页码 6191-6200出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00762
关键词
-
资金
- Laboratory Directed Research and Development program of Los Alamos National Laboratory
- U.S. Department of Energy Computational Science Graduate Fellowship
New parametrizations for semiempirical density functional tight binding (DFTB) theory have been developed by the numerical optimization of adjustable parameters to minimize errors in the atomization energy and interatomic forces with respect to ab initio calculated data. Initial guesses for the radial dependences of the Slater-Koster bond integrals and overlap integrals were obtained from minimum basis density functional theory calculations. The radial dependences of the pair potentials and the bond and overlap integrals were represented by simple analytic functions. The adjustable parameters in these functions were optimized by simulated annealing and steepest descent algorithms to minimize the value of an objective function that quantifies the error between the DFTB model and ab initio calculated data. The accuracy and transferability of the resulting DFTB models for the C, H, N, and O system were assessed by comparing the predicted atomization energies and equilibrium molecular geometries of small molecules that were not included in the training data. from DFTB to ab initio data. The DFTB models provide accurate predictions of the properties, of hydrocarbons and more complex molecules containing C, H, N,, and O.
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