R.W. Gammon, E. Courtens, et al.
Physical Review B
A general analytic expression for the second variational derivative of gradient-corrected exchange-correlation energy functionals is derived, and the terms for the widely used Becke/Perdew, Becke/Lee-Yang-Parr, and Perdew-Burke-Ernzerhof exchange-correlation functionals are given. These analytic derivatives can be used for all applications employing linear-response theory or time-dependent density-functional theory. Calculations are performed in a plane-wave scheme and shown to be numerically more stable, more accurate, and computationally less costly than the most widely used finite-difference scheme. © 2004 The American Physical Society.
R.W. Gammon, E. Courtens, et al.
Physical Review B
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Journal of Vacuum Science and Technology B: Microelectronics and Nanometer Structures
Frank R. Libsch, Takatoshi Tsujimura
Active Matrix Liquid Crystal Displays Technology and Applications 1997
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Langmuir