1.9k citations · 2.1k across the 10 of their papers we have counts for
11 papers
Total-energy-assisted Tight-binding Method Based on Density Functional Theory - Design Principles toward Transferability and Extrapolation
Takeo Fujiwara, Yoshiro Nohara, Susumu Yamamoto
The previously proposed tight-binding method derived from the total energy has been extended within the local density approximation (TE-TB method; J. Phys. Soc. Jpn. 87, 064802 (20…
Wannier90 as a community code: new features and applications
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita +28
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electron…
Type-II Dirac surface states in topological crystalline insulators
Ching-Kai Chiu, Y. -H. Chan, Xiao Li +2
We study the properties of a family of anti-pervoskite materials, which are topological crystalline insulators with an insulating bulk but a conducting surface. Using ab-initio DFT…
Interpolation across a muffin-tin interstitial using localized linear combinations of spherical waves
Yoshiro Nohara, O. K. Andersen
A method for 3D interpolation between hard spheres is described. The function to be interpolated could be the charge density between atoms in condensed matter. Its electrostatic po…
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 Derivation of Correlated Superatom Model for Potassium Loaded Zeolite A
Yoshiro Nohara, Kazuma Nakamura, Ryotaro Arita
We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations…