Details

Autor(en) / Beteiligte

• Brown, James
• Yang, Jun
• Whitfield, James D

Titel

Solver for the Electronic V‑Representation Problem of Time-Dependent Density Functional Theory

Ist Teil von

• Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6014-6026

Ort / Verlag

Washington: American Chemical Society

Erscheinungsjahr

2020

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• One route to numerically propagating quantum systems is time-dependent density functional theory (TDDFT). The application of TDDFT to a particular system’s time evolution is predicated on V-representability, which we have analyzed in a previous publication. Here, we describe a newly developed solver for the scalar time-dependent Kohn–Sham potential. We present and interpret the force-balance equation central to our numerical method, describe details of its implementation, and present illustrative numerical results for one- and two-electron systems in both one-dimensional and three-dimensional grids. Innovations of our numerical implementation include the use of preconditioning when inverting the force-balance matrix and an improved propagation method obtaining the Kohn–Sham potential self-consistently at each step of the propagation. A new characterization of V-representability for one-electron systems is also included, along with possible improvements and future directions.