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Article
Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations
(American Physical Society, 2005)
Many transition-metal monoxides formally having an fcc rock-salt structure exhibit a relatively high degree of vacancies, in particular, the most stable structure of stoichiometric titanium monoxide corresponds to a ...
Article
The rys quadrature revisited: a novel formulation for the efficient computation of electron repulsion integrals over gaussian functions
(American Institute of Physics Publising LLC, 2001)
A novel formulation of the Rys quadrature algorithm for the calculation of the electron repulsion integrals over Gaussian basis functions is presented. The new algorithm is specifically designed for high contractions. As ...