화학공학소재연구정보센터
Journal of Chemical Physics, Vol.100, No.10, 7429-7442, 1994
An Implementation of Analytic 2nd Derivatives of the Gradient-Corrected Density-Functional Energy
We report an implementation of analytic second derivatives with respect to nuclear displacement of the Kohn-Sham energy for gradient-corrected functionals. The second derivative equations are given in a form well-suited for computer implementation, and the exchange-correlation contributions are discussed in detail. The algorithms presented have favorable asymptotic exchange-correlation cost scaling requirements relative to other aspects of the calculation. The results obtained show that analytic calculation of Kohn-Sham second derivatives is indeed a viable technique in practice.