Time-Dependent Density Functional Theory with Ultrasoft Pseudopotential: Real-Time Electron Propagation across Molecular Junction
Xiaofeng Qian, Ju Li, Xi Lin, Sidney Yip
Abstract
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is adopted, under planewave basis. The scheme is validated by calculating the optical absorption spectra for sodium dimer and benzene molecule. As an application of this USPP-TDDFT formalism, we compute the time evolution of a test electron packet at the Fermi energy of the left metallic lead crossing a benzene-(1,4)-dithiolate junction. A transmission probability of 5-7%, corresponding to a conductance of 4.0-5.6muS, is obtained. These results are consistent with complex band structure estimates, and Green's function calculation results at small bias voltages.
Create a lesson
Related papers
A Gaussian process coarse-grained potential for Na-montmorillonite
Yalda Pedram, Yaoting Zhang, Laurent Brochard et al.
First-principles theory of phonon renormalization from nonlinear electron-phonon interactions
Florian Kluibenschedl, Matthew Houtput, Jacques Tempere et al.
Spin-Lattice Dynamics and Interactions in Magnonic Spinels
Hari Paudyal, Yuri Suzuki, Michael E. Flatté et al.
Magnon-Phonon Dynamics in Multidimensional Antiferromagnetic Oxides
Yogendra Limbu, Michael E. Flatté, Durga Paudyal
Strain-Induced Metal-to-Insulator Transition in Antiferromagnetic SrCrO3 Thin Films
S. Jöhr, A. Carta, J. Moreno et al.
Tuning the Coercive Field in Ferroelectric Hf0.5Zr0.5O2-Al2O3 Heterostructures via Interfacial Charge Dynamics
Marshall B. Frye, Chanyoung Kim, Jeong-Woo Sun et al.