While key effects of the many-body problem-such as Kondo and Mott physics-can be understood in terms of onsite correlations, non-local fluctuations of charge, spin, and pairing amplitudes are at the heart of the most fascinating and unresolved phenomena in condensed matter physics. Here, we review recent progress in diagrammatic extensions to dynamical mean-field theory for ab initio materials calculations. We first recapitulate the quantum field theoretical background behind the two-particle vertex. Next we discuss latest algorithmic advances in quantum Monte Carlo simulations for calculating such two-particle quantities using worm sampling and vertex asymptotics, before giving an introduction to the ab initio dynamical vertex approximation (AbinitioDΓA). Finally, we highlight the potential of AbinitioDΓA by detailing results for the prototypical correlated metal SrVO 3 .

Resistivities of heavy-fermion insulators typically saturate below a characteristic temperature T*. For some, metallic surface states, potentially from a non-trivial bulk topology, are a likely source of residual conduction. Here, we establish an alternative mechanism: at low temperature, in addition to the charge gap, the scattering rate turns into a relevant energy scale, invalidating the semi-classical Boltzmann picture. Then, finite lifetimes of intrinsic carriers drive residual conduction, impose the existence of a crossover T*, and control—now on par with the gap—the quantum regime emerging below it. Assisted by realistic many-body simulations, we showcase the mechanism for the Kondo insulator Ce3Bi4Pt3, for which residual conduction is a bulk property, and elucidate how its saturation regime evolves under external pressure and varying disorder. Deriving a phenomenological formula for the quantum regime, we also unriddle the ill-understood bulk conductivity of SmB6—demonstrating a wide applicability of our mechanism in correlated narrow-gap semiconductors.

The ab initio extension of the dynamical vertex approximation (DΓA) method allows for realistic materials calculations that include non-local correlations beyond GW and dynamical mean-field theory. Here, we discuss the AbinitioDΓA algorithm, its implementation and usage in detail, and make the program package available to the scientific community.Keywords: Strongly correlated electron systems; dynamical mean-field theory; dynamical vertex approximation; electronic structure calculations PROGRAM SUMMARYProgram Title: AbinitioDΓA Licensing provisions: GNU General Public License (GPLv3) Operating system: Linux, Unix, macOS Programming language: Fortran95 and Python Required dependencies: MPI, LAPACK, BLAS, HDF5 (≥ 1.8.12), Python (≥ 2.7), h5py (≥ 2.5.0), numpy (≥ 1.9.1) Optional dependencies: pip, matplotlib (≥ 1.5.1), scipy (≥ 0.14.0) Supplementary material: Test case files and step-by-step instructions Nature of problem: Realistic materials calculations including non-local correlations beyond dynamical mean-field theory (DMFT) as well as non-local interactions. Solving the Bethe-Salpeter equation for multiple orbitals. Determining momentum-resolved susceptibilities in DMFT.Solution method: Ab initio dynamical vertex approximation: starting from the local two-particle vertex and constructing from it the local DMFT correlations, the GW diagrams, and further non-local correlations, e.g., spin fluctuations. Efficient solution of the Bethe-Salpeter equation, avoiding divergencies in the irreducible vertex in the particle-hole channel by reformulating the problem in terms of the full vertex. Parallelization with respect to the bosonic frequency and transferred momentum.Additional comments including Restrictions and Unusual features: As input, a Hamiltonian derived, e.g., from density functional theory and a DMFT solution thereof is needed including a local twoparticle vertex calculated at DMFT self-consistency. Hitherto the AbinitioDΓA program package is restricted to SU(2) symmetric problems. A so-called λ correction or self-consistency is not yet implemented in the AbinitioDΓA code. Susceptibilities are so far only calculated within DMFT, not the dynamical vertex approximation.

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