Tianyu Zhu

collaborators

2 papers

cond-mat.mtrl-sci2020

All-electron Gaussian-based $G_{0} W_{0}$ for Valence and Core Excitation Energies of Periodic Systems

Tianyu Zhu, Garnet Kin-Lic Chan

We describe an all-electron $G_{0} W_{0}$ implementation for periodic systems with $k$ -point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_{0} W_{0}$ method rel…

cond-mat.str-el2019

Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory

Zhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan

We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and…

All-electron Gaussian-based G0​W0​ for Valence and Core Excitation Energies of Periodic Systems

Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory

All-electron Gaussian-based $G_{0} W_{0}$ for Valence and Core Excitation Energies of Periodic Systems