Implementation of HSE second order derivatives
Scuseria, Gustavo E.
Master of Arts
The implementation of analytic second order derivatives for the Heyd-Scuseria-Ernzerhof (HSE) Density Functional Theory method in the Gaussian code allows the calculation of experimentally important properties such as static polarizabilities and excitation energies. This newly developed functional has been proven to deliver similar results faster when compared with the non-screened Perdew-Burke-Ernzerhof hybrid (PBE0). In the case of a crystalline system, an average deviation of 0.3eV for the band gap has been observed on a test-set of 40 semi-conductors. The reason behind this remarkable accuracy is discussed by comparing values from the traditional unrelaxed approximation and the 110W available fully relaxed Time Dependent-DFT (TDDFT).
Physical chemistry; Theoretical physics