Beijing National Laboratory for Molecular Sciences

output

20062026

most citedRecent developments in the PySCF program package

1.2k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions

Showing 2020 · cond-mat.mtrl-sciShow all

4 papers · 2 filters

cond-mat.mtrl-sci2020★ 57 cited

All-electron periodic $G_{0} W_{0}$ implementation with numerical atomic orbital basis functions: algorithm and benchmarks

Xinguo Ren, Florian Merz, Hong Jiang +5

We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) ap…

cond-mat.mtrl-sci2020★ 11 cited

Minimal phase-field crystal modeling of vapor-liquid-solid coexistence and transitions

Zi-Le Wang, Zhirong Liu, Zhi-Feng Huang +1

A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and…

cond-mat.mtrl-sci2020★ 17 cited

The influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical spectra of hexagonal boron nitride

Tong Shen, Xiao-Wei Zhang, Honghui Shang +5

We report $ab$ $ini t i o$ band diagram and optical absorption spectra of hexagonal boron nitride ( $h$ -BN), focusing on unravelling how the completeness of basis set for $G W$ calculat…

cond-mat.mtrl-sci2020★ 36 cited

Broad-Spectral-Range Sustainability and Controllable Excitation of Hyperbolic Phonon Polaritons in $α$ -MoO3

Weikang Dong, Ruishi Qi, Tiansheng Liu +8

Hyperbolic phonon polaritons (HPhPs) in orthorhombic-phase molybdenum trioxide ( $α$ -MoO3) show in-plane hyperbolicity, great wavelength compression and ultra-long lifetime, therefo…

All-electron periodic G0​W0​ implementation with numerical atomic orbital basis functions: algorithm and benchmarks

Minimal phase-field crystal modeling of vapor-liquid-solid coexistence and transitions

The influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical spectra of hexagonal boron nitride

Broad-Spectral-Range Sustainability and Controllable Excitation of Hyperbolic Phonon Polaritons in α-MoO3

All-electron periodic $G_{0} W_{0}$ implementation with numerical atomic orbital basis functions: algorithm and benchmarks

Broad-Spectral-Range Sustainability and Controllable Excitation of Hyperbolic Phonon Polaritons in $α$ -MoO3