90 citations · 235 across the 3 of their papers we have counts for
8 papers
Quantum-Electrodynamical Time-Dependent Density Functional Theory. I. A Gaussian Atomic Basis Implementation
Junjie Yang, Qi Ou, Zheng Pei +4
Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensio…
A General Charge Transport Picture for Organic Semiconductors with Nonlocal Electron-Phonon Couplings
Weitang Li, Jiajun Ren, Zhigang Shuai
The nonlocal electron-phonon couplings in organic semiconductors responsible for the fluctuation of intermolecular transfer integrals has been the center of interest recently. Seve…
A General Automatic Method for Optimal Construction of Matrix Product Operators Using Bipartite Graph Theory
Jiajun Ren, Weitang Li, Tong Jiang +1
Constructing matrix product operators (MPO) is at the core of the modern density matrix renormalization group (DMRG) and its time dependent formulation. For DMRG to be conveniently…
Finite Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors
Weitang Li, Jiajun Ren, Zhigang Shuai
A large number of non-adiabatic dynamical studies have been applied to reveal the nature of carrier transport in organic semiconductors with different approximations. We present he…
Numerical Assessment for Accuracy and GPU Acceleration of TD-DMRG Time Evolution Schemes
Weitang Li, Jiajun Ren, Zhigang Shuai
Time dependent density matrix renormalization group (TD-DMRG) has become one of the cutting edge methods of quantum dynamics for complex systems. In this paper, we comparatively st…
General Approach To Compute Phosphorescent OLED Efficiency
Xu Zhang, Denis Jacquemin, Qian Peng +2
Phosphorescent organic light-emitting diodes (PhOLEDs) are widely used in the display industry. In PhOLEDs, cyclometalated Ir(III) complexes are the most widespread triplet emitter…