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Exotic s-wave superconductivity in alkali-doped fullerides
Yusuke Nomura, Shiro Sakai, Massimo Capone +1
Alkali-doped fullerides (A3C60 with A=K, Rb, Cs) show a surprising phase diagram, in which a high transition-temperature (Tc) s-wave superconducting state emerges next to a Mott in…
Ab initio GW plus cumulant calculation for isolated band system: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide SrVO3
Kazuma Nakamura, Yoshiro Nohara, Yoshihide Yoshimoto +1
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-ener…
Ab initio downfolding for electron-phonon coupled systems: constrained density-functional perturbation theory (cDFPT)
Yusuke Nomura, Ryotaro Arita
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon couplin…
Negative sign problem in continuous-time quantum Monte Carlo: optimal choice of single-particle basis for impurity problems
Hiroshi Shinaoka, Yusuke Nomura, Silke Biermann +2
The negative sign problem in quantum Monte Carlo (QMC) simulations of cluster impurity problems is the major bottleneck in cluster dynamical mean field calculations. In this paper…
Hidden fermionic excitation in the superconductivity of the strongly attractive Hubbard model
Shiro Sakai, Marcello Civelli, Yusuke Nomura +1
We scrutinize the real-frequency structure of the self-energy in the superconducting state of the attractive Hubbard model within the dynamical mean-field theory. Within the strong…
Double-expansion impurity solver for multiorbital models with dynamically screened U and J
Karim Steiner, Yusuke Nomura, Philipp Werner
We present a continuous-time Monte Carlo impurity solver for multiorbital impurity models which combines a strong-coupling hybridization expansion and a weak-coupling expansion in…
Unified understanding of superconductivity and Mott transition in alkali-doped fullerides from first principles
Yusuke Nomura, Shiro Sakai, Massimo Capone +1
Alkali-doped fullerides A3C60 (A=K, Rb, Cs) are surprising materials where conventional phonon-mediated superconductivity and unconventional Mott physics meet, leading to a remarka…
First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides
Ryosuke Akashi, Mitsuaki Kawamura, Shinji Tsuneyuki +2
We calculate superconducting transition temperatures () in sulfur hydrides HS and HS from first principles using the density functional theory for supercondu…