Trotter-Suzuki-time propagation method for calculating the density of states of disordered graphene
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.10.016
Abstract: Abstract We present Trotter-Suzuki-time propagation method to calculate the Density of States (DOS) of disordered (i.e., vacancy and hydrogen adatom impurities) graphene system for the size of up to ≈16,000,000 atoms. The method is based… read more here.
Keywords: time; density states; trotter suzuki; propagation method ... See more keywords
Real-Space and Real-Time Propagation for Correlated Electron-Nuclear Dynamics Based on Exact Factorization.
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DOI: 10.1021/acs.jctc.2c00939
Abstract: We present coupled equations of motion for correlated electron-nuclear dynamics for real-space and real-time propagation with a proper electron-nuclear correlation (ENC) from the exact factorization. Since the original ENC term from the exact factorization is… read more here.
Keywords: time; real space; space real; time propagation ... See more keywords
Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.9b00209
Abstract: Photoactive systems are characterized by their capacity to absorb the energy of light and transform it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems. Linear-Response… read more here.
Keywords: real time; time propagation; density; exciton coupling ... See more keywords