2 citations · 2 across the 6 of their papers we have counts for
6 papers
The WEST code for large-scale excited-state materials simulations
Victor Wen-zhe Yu, Siyuan Chen, Yu Jin +5
We present WEST, an open-source plane-wave pseudopotential code for large-scale excited-state materials simulations, and describe its theoretical foundations, software architecture…
Strategies to search for two-dimensional materials with long spin qubit coherence time
Michael Y. Toriyama, Jiawei Zhan, Shun Kanai +1
Two-dimensional (2D) materials that can host qubits with long spin coherence time (T2) have the distinct advantage of integrating easily with existing microelectronic and photonic…
Computational study of indium oxide photoelectrodes
Matthew Bousquet, Jiawei Zhan, Chunxin Luo +3
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational propert…
Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides
Jiawei Zhan, Marco Govoni, Giulia Galli
Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH fu…
Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage
Tianze Zheng, Ailun Wang, Xu Han +9
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanic…
Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange
Jiawei Zhan, Marco Govoni, Giulia Galli
Electronic structure calculations based on Density Functional Theory have successfully predicted numerous ground state properties of a variety of molecules and materials. However,…