3 citations · 6 across the 8 of their papers we have counts for
8 papers
Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
Yike Huang, Zuxin Jin, Linfeng Zhang +3
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncat…
Charge Transfer with a Spin. II: A Framework for Diabatization which Localizes Charge and Spin
Alok Kumar, Zhen Tao, Zuxin Jin +2
We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the prese…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
On the use of QM/MM Surface Hopping simulations to understand thermally-activated rare event nonadiabatic transitions in the condensed phase
Alec J. Coffman, Zuxin Jin, Junhan Chen +2
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently d…
Nonadiabatic dynamics at metal surfaces: fewest switches surface hopping with electronic relaxation
Zuxin Jin, Joseph E. Subotnik
A new scheme is proposed for modeling molecular nonadiabatic dynamics near metal surfaces. The charge-transfer character of such dynamics is exploited to construct an efficient red…
Electronic Structure for Multielectronic Molecules Near a Metal Surface
Junhan Chen, Zuxin Jin, Wenjie Dou +1
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can e…
Configuration interaction approaches for solving quantum impurity models
Zuxin Jin, Wenjie Dou, Joseph E. Subotnik
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separa…
A Robust and Unified Solution for Choosing the Phases of Adiabatic States as a Function of Geometry: Extending Parallel Transport Concepts to the cases of Trivial & Near Trivial Crossings
Zeyu Zhou, Zuxin Jin, Tian Qiu +2
We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio…