105 citations · 300 across the 10 of their papers we have counts for
10 papers
Surface Hopping, Electron Translation Factors, Electron Rotation Factors, Momentum Conservation, and Size Consistency
Vishikh Athavale, Xuezhi Bian, Zhen Tao +5
For a system without spin-orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus,…
Nematic spin correlations pervading the phase diagram of FeSeS
Ruixian Liu, Wenliang Zhang, Yuan Wei +8
We use resonant inelastic X-ray scattering (RIXS) at the Fe-L edge to study the spin excitations of uniaxial-strained and unstrained FeSeS () sam…
Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
Xuezhi Bian, Zhen Tao, Yanze Wu +3
We prove both analytically and numerically that the total angular momentum of a molecular system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when pseudo-magnet…
Symmetric Post-Transition-State Bifurcation Reactions with Berry Pseudo-Magnetic Fields
Zhen Tao, Tian Qiu, Joseph E. Subotnik
We investigate how the Berry force (i.e. the pseudo-magnetic force operating on nuclei as induced by electronic degeneracy and spin-orbit coupling (SOC)) might modify a post-transi…
Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations
Jianhang Xu, Ruiyi Zhou, Zhen Tao +4
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approxima…
Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings
Tao E. Li, Zhen Tao, Sharon Hammes-Schiffer
Molecular polaritons have become an emerging platform for remotely controlling molecular properties through strong light-matter interactions. Herein, a semiclassical approach is de…
Spin-excitation anisotropy in the nematic state of detwinned FeSe
Xingye Lu, Wenliang Zhang, Yi Tseng +11
The origin of the electronic nematicity in FeSe is one of the most important unresolved puzzles in the study of iron-based superconductors. In both spin- and orbital-nematic models…
Possible Dirac quantum spin liquid in a kagome quantum antiferromagnet YCu(OH)Br[Br(OH)]
Zhenyuan Zeng, Xiaoyan Ma, Si Wu +13
We studied the magnetic properties of YCu(OH)Br[Br(OH)] ( = 0.33), where Cu ions form two-dimensional kagome layers. There is no magnetic order…
Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation Energies
Zhen Tao, Saswata Roy, Patrick E. Schneider +2
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital…
Spinon Fermi surface spin liquid in a triangular lattice antiferromagnet NaYbSe
Peng-Ling Dai, Gaoning Zhang, Yaofeng Xie +20
Triangular lattice of rare-earth ions with interacting effective spin- local moments is an ideal platform to explore the physics of quantum spin liquids (QSLs) in the presence…