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The AbinitioD Gamma A Project v1.0: Non-local correlations beyond and susceptibilities within dynamical mean-field theory
TU Wien, Inst Solid State Phys, A-1040 Vienna, Austria;Ecole Polytech, Ctr Phys Theor, F-91128 Palaiseau, France.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. TU Wien, Inst Solid State Phys, A-1040 Vienna, Austria.
TU Wien, Inst Solid State Phys, A-1040 Vienna, Austria.
TU Wien, Inst Solid State Phys, A-1040 Vienna, Austria.
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2019 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 245, article id 106847Article in journal (Refereed) Published
Abstract [en]

The ab initio extension of the dynamical vertex approximation (D Gamma A) method allows for realistic materials calculations that include non-local correlations beyond GW and dynamical mean-field theory. Here, we discuss the AbinitioD Gamma A algorithm, its implementation and usage in detail, and make the program package available to the scientific community.

Program summary: Program Title: AbinitioD Gamma A Program Files: doi: http : //dx doi org/10 17632/h3k3f g6szb. 1 Licensing provisions: GNU General Public License v3 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 DM Gamma T solution thereof is needed including a local two-particle vertex calculated at DMFT self-consistency. Hitherto the AbinitioD Gamma A program package is restricted to SU(2) symmetric problems. A so-called lambda correction or self-consistency is not yet implemented in the AbinitioD Gamma A code. Susceptibilities are so far only calculated within DM Gamma T, not the dynamical vertex approximation. 

Place, publisher, year, edition, pages
ELSEVIER , 2019. Vol. 245, article id 106847
Keywords [en]
Strongly correlated electron systems, Dynamical mean-field theory, Dynamical vertex approximation, Electronic structure calculations
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-398014DOI: 10.1016/j.cpc.2019.07.012ISI: 000495477000009OAI: oai:DiVA.org:uu-398014DiVA, id: diva2:1375273
Funder
EU, FP7, Seventh Framework Programme, 306447Available from: 2019-12-04 Created: 2019-12-04 Last updated: 2019-12-04Bibliographically approved

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