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The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by fullerene C60 with a carbon adatom, using the fully localized limit and pseudo self-interaction correction methods of DFTB to adjust the Hubbard U parameter (DFTB+U). The results show that both the methods used to adjust U can significantly reduce the molecular orbital energy of occupied states localized on the defect carbon atom and improve the gap between highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) of C61. This work will provide a methodological reference point for future DFTB calculations of the electronic structures of carbon materials.
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the original method.
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and heteroatomic dimers s
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach based on dens
We present ab initio results for the electron-phonon interaction of the Gamma-point phonons in the tetragonal high-temperature phase of La2CuO4. Eigenfrequencies and eigenvectors for the symmetry-allowed phonon modes are calculated with the full-pote
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of n