A momentum-projected variational wavefunction with low-rank electron-phonon factorization yields a scalable, translationally invariant method for computing polaron binding energies and band structures in the thermodynamic limit.
For a non-magnetic crystal, dynamical matrices (and therefore phonon eigenmodes) obeyD(q) =D∗(−q)
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A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons
A momentum-projected variational wavefunction with low-rank electron-phonon factorization yields a scalable, translationally invariant method for computing polaron binding energies and band structures in the thermodynamic limit.