535 citations
- Centre National de la Recherche ScientifiqueFR76 papers
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16 papers · 1 filter
Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms
Benran Zhang, Daniel Weinberg, Chih-En Hsu +9
Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum…
Moiré excitons in generalized Wigner crystals
Jing-Yang You, Chih-En Hsu, Zien Zhu +8
Moiré superlattices of transition-metal dichalcogenide bilayers host strong Coulomb interactions residing in narrow electron bands, leading to correlated insulating states at fract…
Theory of ab initio downfolding with arbitrary range electron-phonon coupling
Norm M. Tubman, Christopher J. N. Coveney, Chih-En Hsu +6
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, t…
Stabilizing charge density wave by mixing transition metal elements in monolayer XS with trigonal-prismatic coordination
Chi-Cheng Lee, Yukiko Yamada-Takamura
The electronic structure and phonon dispersion of XS with X = Co, Tc, Ti, Ru, Nb, and Rh in the monolayer MoS structure with trigonal-prismatic coordination are studied fro…
Atomically-thin metallic Si and Ge allotropes with high Fermi velocities
Chin-En Hsu, Yung-Ting Lee, Chieh-Chun Wang +4
Silicon and germanium are the well-known materials used to manufacture electronic devices for the integrated circuits but they themselves are not considered as promising options fo…
Unfolding optical transition weights of impurity materials for first-principles LCAO electronic structure calculations
Yung-Ting Lee, Chi-Cheng Lee, Masahiro Fukuda +1
A method to analyze optical transitions is developed by combining the Kubo-Greenwood formula with the unfolding method to construct an unfolded electronic band structure with optic…