To refer to this page use:
|Abstract:||A long-standing challenge in the time-dependent density functional theory is to efficiently solve the exact time-dependent optimized effective potential (TDOEP) integral equation derived from orbital-dependent functionals, especially for the study of nonadiabatic dynamics in time-dependent external fields. In this Letter, we formulate a completely equivalent time-local TDOEP equation that admits a unique real-time solution in terms of time-dependent Kohn-Sham and effective memory orbitals. The time-local formulation is numerically implemented, with the incorporation of exponential memory loss to address the unaccounted for correlation component in the exact-exchange-only functional, to enable the study of the many-electron dynamics of a one-dimensional hydrogen chain. It is shown that the long time behavior of the electric dipole converges correctly and the zero-force theorem is fulfilled in the current implementation.|
|Citation:||Liao, Sheng-Lun, Ho, Tak-San, Rabitz, Herschel, Chu, Shih-I. (2017). Time-Local Equation for the Exact Optimized Effective Potential in Time-Dependent Density Functional Theory. Physical Review Letters, 118 (24), 10.1103/PhysRevLett.118.243001|
|Type of Material:||Journal Article|
|Journal/Proceeding Title:||Physical Review Letters|
|Version:||Final published version. Article is made available in OAR by the publisher's permission or policy.|
Items in OAR@Princeton are protected by copyright, with all rights reserved, unless otherwise indicated.