5.1.4.2 Magnetization and magnetic susceptibilities

Burzo, E.

doi:10.1007/10037300_17

Cited by 1 publication

(1 citation statement)

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“…(4)) strongly enhance the susceptibility by a factor of seven. Indeed only if vertex corrections are taken into account the susceptibility agrees with the experimental value [78,79]. For example, Ref.…”

Section: Dmft Susceptibilitiesmentioning

confidence: 56%

The AbinitioDΓA Project v1.0: Non-local correlations beyond and susceptibilities within dynamical mean-field theory

Galler

Thunström

Kaufmann

et al. 2019

Computer Physics Communications

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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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Section: Dmft Susceptibilitiesmentioning

confidence: 56%