Zobrazeno 1 - 10
of 111
pro vyhledávání: '"Yoshimoto, Yoshihide"'
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic properties are c
Externí odkaz:
http://arxiv.org/abs/2308.08098
Autor:
Ishimura, Osamu, Yoshimoto, Yoshihide
Publikováno v:
2022 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW)
The world of HPC systems is changing to a more complicated system because the performance improvement of processors has been slowed down. One of the promising approaches is Domain-Specific Language(DSL), which provides a productive environment to cre
Externí odkaz:
http://arxiv.org/abs/2203.13431
Autor:
Charlebois, Maxime, Morée, Jean-Baptiste, Nakamura, Kazuma, Nomura, Yusuke, Tadano, Terumasa, Yoshimoto, Yoshihide, Yamaji, Youhei, Hasegawa, Takumi, Matsuhira, Kazuyuki, Imada, Masatoshi
Publikováno v:
Phys. Rev. B 104, 075153 (2021)
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective interactions ar
Externí odkaz:
http://arxiv.org/abs/2103.09539
Autor:
Nakamura, Kazuma, Yoshimoto, Yoshihide, Nomura, Yusuke, Tadano, Terumasa, Kawamura, Mitsuaki, Kosugi, Taichi, Yoshimi, Kazuyoshi, Misawa, Takahiro, Motoyama, Yuichi
Publikováno v:
Computer Physics Communications Vol. 261, 107781/1-20 (2021)
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related optical p
Externí odkaz:
http://arxiv.org/abs/2001.02351
Autor:
Nomura, Yusuke, Hirayama, Motoaki, Tadano, Terumasa, Yoshimoto, Yoshihide, Nakamura, Kazuma, Arita, Ryotaro
Publikováno v:
Phys. Rev. B 100, 205138 (2019)
Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], we study how the correlated Ni 3dx2-y2 electrons in the NiO2 layer interact with the electrons in
Externí odkaz:
http://arxiv.org/abs/1909.03942
Publikováno v:
Phys. Rev. B 93, 085124 (2016)
We present ab initio GW plus cumulant-expansion calculations for an organic compound (TMTSF)2PF6 and a transition-metal oxide SrVO3. These materials exhibit characteristic low-energy band structures around the Fermi level, which bring about interesti
Externí odkaz:
http://arxiv.org/abs/1511.00218
Autor:
Nakamura, Kazuma, Yoshimoto, Yoshihide, Nomura, Yusuke, Tadano, Terumasa, Kawamura, Mitsuaki, Kosugi, Taichi, Yoshimi, Kazuyoshi, Misawa, Takahiro, Motoyama, Yuichi
Publikováno v:
In Computer Physics Communications April 2021 261
Publikováno v:
Phys. Rev. B 86, 205117 (2012)
We present ab initio two-dimensional extended Hubbard-type multiband models for EtMe_3Sb[Pd(dmit)_2]_2 and \kappa-(BEDT-TTF)_2Cu(NCS)_2, after a downfolding scheme based on the constrained random phase approximation (cRPA) and maximally-localized Wan
Externí odkaz:
http://arxiv.org/abs/1208.3954
Publikováno v:
J. Phys. Soc. Jpn. 79 123708 (2010)
An ab initio downfolding method is formulated to construct low-dimensional models for correlated electrons. In addition to the band downfolding by constrained random phase approximation formulated for 3D models, screening away from the target layer (
Externí odkaz:
http://arxiv.org/abs/1007.4429