Downfolding electron-phonon Hamiltonians from ab-initio calculations: application to K${}_3$Picene

Abstract

We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. With respect to standard electron-phonon models, it adds a "double-counting" correction, which takes into account the lattice deformation as the system is dressed by low-energy electron-phonon processes. We show the importance of this correction by studying potassium-doped picene (K${}_3$Picene), recently claimed to be a superconductor with a $T_c$ of up to 18 K. The Hamiltonian parameters are derived from ab-initio density functional theory, and the lattice model is solved by dynamical mean-field theory. Our calculations include the effects of electron-electron interactions and local electron-phonon couplings. Even with the inclusion of a strongly coupled molecular phonon, the Hubbard repulsion prevails and the system is an insulator with a small Mott gap of $\approx$ 0.2 eV.

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• The Wannier Function Software Ecosystem for Materials Simulations
• Double-expansion impurity solver for multiorbital models with dynamically screened U and J
• Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
• Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules
• Competing Correlated Insulators in multi-orbital systems coupled to phonons
• Model studies of topological phase transitions in materials with two types of magnetic atoms
• Embedding Dynamical Mean-Field Theory for Superconductivity in Layered Materials and Heterostructures
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling