The Mott transition, a metal-insulator transition due to strong electronic interaction, is observed in many materials without an accompanying change of system symmetry. An important open question in Mott’s proposal is the role of long-range screening, whose drastic change across the quantum phase transition may self-consistently make the transition more abrupt, toward a first-order one. Here, we investigate this effect in a model system of hydrogen atoms in a cubic lattice, using charge self-consistent dynamical mean-field theory that incorporates approximately the long-range interaction within the density functional treatment. We found that the system is well within the charge-transfer (CT) regime and that the CT gap intimately related to the Mott transition closes smoothly instead. This indicates that the long-range screening does not play an essential role in this prototypical example. This finding can be understood from the fact that the obtained insulating phase in this model system is driven by strong local interaction, and the transition is associated with the closing of CT gap. Contrary to Mott’s length-scale argument, such energetic competition between kinetic energy and local interaction is thus insensitive to long-range screening.

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• Metal-insulator transition
• Quantum phase transitions
• DFT+DMFT
• Density functional theory
• Hubbard model