Lorenz gauge formulation for time-dependent density functional theory

Dor Gabay, Ali Yilmaz, Vitaliy Lomakin, Amir Boag, Amir Natan, Amir Natan

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


We describe the inclusion of electrodynamic fields in time-dependent density functional theory (TDDFT) by incorporating both the induced scalar and vector potentials within the time-dependent Kohn-Sham equation. The Hamiltonian is described in both the Coulomb and Lorenz gauges, and the advantages of the latter are outlined. Integral expressions are defined for the retarded potentials of each gauge and a methodological approach to evaluate these nontrivial expressions with low computational cost is adopted. Various molecular structures of relatively small sizes are studied, including water, benzene, and conductive carbon chains. Dipole strengths resulting from both pulse and boost excitations suggest a preserved gauge invariance of the proposed formal approach to TDDFT in the weak magnetic field limit.

Original languageEnglish
JournalPhysical Review B
Issue number23
StatePublished - 15 Jun 2020


FundersFunder number
United States-Israel Bi-national Science Foundation
Horizon 2020 Framework Programme823878
United States-Israel Binational Science Foundation


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