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Application of Van Der Waals Density Functionals to Two Dimensional Systems Based on a Mixed Basis Approach
Chung-Yuan Ren, Yia-Chung Chang, Chen-Shiung Hsue
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays a…
TDDFT calculations for excitation spectra of III-V ternary alloys
Zhenhua Ning, Ching-Tarng Liang, Yia-Chung Chang
We adopted the time-dependent density functional theory (TDDFT) within the linear augmented Slater-type orbitals (LASTO) basis and the cluster averaging method to compute the {\col…
A Mixed Basis Density Functional Approach for Low Dimensional Systems with B-splines
Chung-Yuan Ren, Chen-Shiung Hsue, Yia-Chung Chang
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multip…
Self-diffusion on Si(001) mono-hydride surfaces revisited: The role of adatom clustering
Gefei Qian, Xuan Luo, S. B. Zhang +3
First-principles total-energy calculations of the H/Si(001)-2x1 surfaces reveals a dual diffusion process for the Si adatoms: single along the dimer row while pairing up across the…