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The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] (TB-mBJ) yields very… Expand The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] (TB-mBJ) is tested on… Expand Based on the modified Perdew and Wang exchange functional (MPW) and Becke's 1995 correlation functional (B95), we developed two… Expand Analytical expressions are derived for the evaluation of energy gradients in the zeroth order regular approximation (ZORA) to the… Expand Time dependent density functional methods are applied in the adiabatic approximation to compute low-lying electronic excitations… Expand Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange… Expand Abstract The performance of a recently introduced hybrid of density functional theory and Hartree—Fock theory, the B—LYP/HF… Expand Previous work by the author on diatomic molecules and by others on polyatomic systems has revealed that Kohn–Sham density… Expand verify this result half quantitatively using a model kit as analog computer. The different sizes of C and Si are simulated with… Expand Abstract Two recently published density functionals (A.D. Becke, J. Chem. Phys. 88 (1988) 1053 and C. Lee, W. Yang and R.G. Parr… Expand