Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Kutepov, A L"'
Autor:
Kutepov, A. L., Tobin, J. G., Yu, S. -W., Chung, B. W., Roussel, P., Nowak, S., Alonso-Mori, R., Kroll, T., Nordlund, D., Weng, T. -C., Sokaras, D.
The recently developed self-consistent vertex corrected GW method is used to calculate the 5f electronic structure in delocalized $\alpha$-U and localized $\delta$-Pu, each of which is confirmed by the historical experimental approaches of direct and
Externí odkaz:
http://arxiv.org/abs/2111.08752
Autor:
Kutepov, Andrey L.
Publikováno v:
Phys. Rev. B 105, 045124 (2022)
Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full self-consi
Externí odkaz:
http://arxiv.org/abs/2109.01021
Autor:
Kutepov, Andrey L.
Publikováno v:
Phys. Rev. Materials 5, 083805 (2021)
Electronic structure of layered van der Waals ferromagnet CrI$_{3}$ is studied with self consistent diagrammatic approaches beyond GW approximation. Considerable improvement in the calculated band gap as compared to the non-self-consistent G0W0 resul
Externí odkaz:
http://arxiv.org/abs/2105.07798
Autor:
Kutepov, Andrey L.
Publikováno v:
Phys. Rev. B 104, 085109 (2021)
Electronic structure of one of the nickelates (LaNiO$_{2}$) and one of the cuprates (CaCuO$_{2}$) is studied with three self consistent GW-based methods: scGW, sc(GW+Vertex), and quasiparticle self-consistent GW. Low energy features obtained in our s
Externí odkaz:
http://arxiv.org/abs/2105.03770
Autor:
Kutepov, Andrey L.
Publikováno v:
J. Phys.: Condens. Matter 33 (2021) 235503
Atomic forces formulation based on the Dirac-Kohn-Sham equation and flexible (APW+lo/LAPW)+LO basis set is presented. The formulation was implemented in the code FlapwMBPT and allows a user to easily switch between different basis functions of the au
Externí odkaz:
http://arxiv.org/abs/2012.11671
Autor:
Kutepov, Andrey L.
Publikováno v:
Phys. Rev. B 103, 165101 (2021)
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance of the Hi
Externí odkaz:
http://arxiv.org/abs/2012.04992
Autor:
Kutepov, Andrey L.
Publikováno v:
Computer Physics Communications 257 (2020) 107502
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the system siz
Externí odkaz:
http://arxiv.org/abs/1911.05633
Autor:
Kutepov, Andrey L., Ruth, Anthony
Publikováno v:
Applied Physics A (2020) 126:137
We study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid functionals
Externí odkaz:
http://arxiv.org/abs/1809.08591
Publikováno v:
Computer Physics Communications 219, 407 (2017)
We present a code implementing the linearized self-consistent quasiparticle GW method (scQPGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations o
Externí odkaz:
http://arxiv.org/abs/1606.08427