3 papers
physics.comp-ph2022
Molecular conformer search with low-energy latent space
Xiaomi Guo, Lincan Fang, Yong Xu +4
Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. In this work, we use the molecular dihedral angles as…
cond-mat.supr-con2019
Type-II Ising superconductivity in two-dimensional materials with strong spin-orbit coupling
Chong Wang, Biao Lian, Xiaomi Guo +6
Recent discovery of Ising superconductivity protected against in-plane magnetic field by spin-orbit coupling (SOC) has stimulated intensive research interests. The effect, however,…
cond-mat.mtrl-sci2018
First-principles calculation of optical responses based on nonorthogonal localized orbitals
Chong Wang, Sibo Zhao, Xiaomi Guo +4
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method b…