Solver for the electronic V-representation problem of time-dependent density functional theory

Abstract

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. A new characterization of $V$-representability for one-electron systems is also included along with possible improvements and future directions.

23 pages, 2 figures. arXiv admin note: text overlap with arXiv:1503.00248

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Cited by in corpus (9)

• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• A reformulation of time-dependent Kohn-Sham theory in terms of the second time derivative of the density
• A Snapshot of Time-Dependent Density-Functional Theory
• Density functionals and Kohn-Sham potentials with minimal wavefunction preparations on a quantum computer
• Limitations of Hartree-Fock with quantum resources
• Machine-learning Kohn-Sham potential from dynamics in time-dependent Kohn-Sham systems
• A comparison of three ways to measure time-dependent densities with quantum simulators
• Calculating potential energy surfaces with quantum computers by measuring only the density along adiabatic transitions
• Toward Density Functional Theory on Quantum Computers?