Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Kutepov, Andrey L."'
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:
J. Phys.: Condens. Matter (2021)
The question of spatial locality of electronic correlations beyond GW approximation is one of the central issues of the famous combination of GW and dynamical mean field theory, GW+DMFT. In this work, the above question is addressed directly (for the
Externí odkaz:
http://arxiv.org/abs/2106.03800
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
Autor:
Kutepov, Andrey L
Self-consistent vertex corrected GW calculations have been performed to evaluate the equilibrium volume and corresponding bulk modulus of 3d transition metal vanadium. The study demonstrates the feasibility of this approach. The accuracy of the resul
Externí odkaz:
http://arxiv.org/abs/1809.06654
Autor:
Kutepov, Andrey L.
Publikováno v:
J.Phys.: Condens. Matter 29 (2017) 465503
Self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner-Seitz radius $S_{WZ}$ and bulk modulus $B$) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestim
Externí odkaz:
http://arxiv.org/abs/1707.01995