DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages

Singh, Vijay; Herath, Uthpala; Wah, Benny; Liao, Xingyu; Romero, Aldo H.; Park, Hyowon

doi:10.1016/j.cpc.2020.107778

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages

Journal Article · Fri Dec 10 00:00:00 EST 2021 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2020.107778· OSTI ID:1852112

^[1]; ^[2]; Wah, Benny ^[3]; Liao, Xingyu ^[3]; ^[2]; Park, Hyowon ^[3]

Univ. of Illinois, Chicago, IL (United States); West Virginia Univ., Morgantown, WV (United States); Univ. of Illinois, Chicago, IL (United States)
West Virginia Univ., Morgantown, WV (United States)
Univ. of Illinois, Chicago, IL (United States)

We report Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source computational package (and a library) combining DMFT with various DFT codes interfaced through the Wannier90 package. The correlated subspace is expanded as a linear combination of Wannier functions introduced in the DMFT approach as local orbitals. In particular, we provide a library mode for computing the DMFT density matrix. This library can be linked and then internally called from any DFT package, assuming that a set of localized orbitals can be generated in the correlated subspace. The existence of this library allows developers of other DFT codes to interface with our package and achieve the charge-self-consistency within DFT+DMFT loops. To test and check our implementation, we computed the density of states and the band structure of well-known solid-state correlated materials, namely LaNiO, SrVO, and NiO. The obtained results are compared to those obtained from other DFT+DMFT implementations.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Illinois, Chicago, IL (United States); West Virginia Univ., Morgantown, WV (United States)

Sponsoring Organization:: American Chemical Society; National Science Foundation (NSF); USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: SC0016176

OSTI ID:: 1852112

Alternate ID(s):: OSTI ID: 1775681

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 261; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages Singh, Vijay https://doi.org/10.17632/y27fngtkdw The current record is supplemented by this dataset	dataset	January 2021
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages Singh, Vijay https://doi.org/10.17632/y27fngtkdw.1 The current record is supplemented by this dataset	dataset	January 2021

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages

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