89 citations · 401 across the 15 of their papers we have counts for
15 papers
Stochastic Adaptive Single-Site Time-Dependent Variational Principle
Yihe Xu, Zhaoxuan Xie, Xiaoyu Xie +2
In recent years, the time-dependent variational principle (TDVP) method based on the matrix product state (MPS) wave function formulation has shown its great power in performing la…
Quantum dynamics simulation of intramolecular singlet fission in covalently linked tetracene dimer
Sam Mardazad, Yihe Xu, Xuexiao Yang +4
In this work we study singlet fission in tetracene para-dimers, covalently linked by a phenyl group. In contrast to most previous works, we account for the full quantum dynamics of…
Charge transfer via deep hole in the J51/N2200 blend
Xiaoyu Xie, Chunfeng Zhang, Haibo Ma
In recently developed non-fullerene acceptor (NFA) based organic solar cells (OSCs), both the donor and acceptor parts can be excited by absorbing light photons. Therefore, both el…
Integrating high-quality dielectrics with one-nanometer equivalent oxide thickness on two-dimensional electronic devices
Weisheng Li, Jian Zhou, Songhua Cai +21
Two-dimensional (2D) semiconductors are widely recognized as attractive channel materials for low-power electronics. However, an unresolved challenge is the integration of high-qua…
Multi-Reference Epstein-Nesbet Perturbation Theory with Density Matrix Renormalization Group Reference Wavefunction
Yinxuan Song, Yifan Cheng, Yingjin Ma +1
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a p…
Time-dependent Density Matrix Renormalization Group Quantum Dynamics for Realistic Chemical Systems
Xiaoyu Xie, Yuyang Liu, Yao Yao +3
Electronic and/or vibronic coherence has been found by recent ultrafast spectroscopy experiments in many chemical, biological and material systems. This indicates that there are st…
Externally-Contracted Multi-Reference Configuration Interaction Method Using a DMRG Reference Wave Function
Zhen Luo, Yingjin Ma, Xicun Wang +1
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large ac…
Efficient reconstruction of CASCI-type wave functions for a DMRG state using quantum information theory and genetic algorithm
Zhen Luo, Yingjin Ma, Chungen Liu +1
We improve the methodology to construct a complete active space-configuration interaction (CAS-CI) expansion for density-matrix renormalization group (DMRG) wave function using mat…
Density-Matrix Renormalization Group Algorithm with Multi-Level Active Space
Yingjin Ma, Jing Wen, Haibo Ma
The density-matrix renormalization group (DMRG) method, which can deal with a large active space composed of tens of orbitals, is nowadays widely used as an efficient addition to t…
Calculating excited states of molecular aggregates by the renormalized excitonic method
Yingjin Ma, Haibo Ma
In this paper, we apply the recently developed ab initio renormalized excitonic method (REM) to the excitation energy calculations of various molecular aggregates, through the exte…
Assessment of various natural orbitals as the basis of large active space density matrix renormalization group calculations
Yingjin Ma, Haibo Ma
It is well-known that not only the orbital ordering but also the choice of the orbitals themselves as the basis may significantly influence the computational efficiency of density-…
Effect of Electron-Electron Interactions on the Charge Carrier Transitions in trans-Polyacetylene
Haibo Ma, Ulrich Schollwoeck
By employing a newly developed dynamical simulation method, which is a combination of classical molecular dynamics (MD) and the adaptive time-dependent density matrix renormalizati…
Dynamical simulations of polaron transport in conjugated polymers with the inclusion of electron-electron interactions
Haibo Ma, Ulrich Schollwoeck
Dynamical simulations of polaron transport in conjugated polymers in the presence of an external time-dependent electric field have been performed within a combined extended Hubbar…
Block Density Matrix Renormalization Group with Effective Interactions
Haibo Ma, Chungen Liu, Yuansheng Jiang
Based on the contractor renormalization group (CORE) method and the density matrix renormalization group (DMRG) method, a new computational scheme, which is called the block densit…
Dynamical simulations of charged soliton transport in conjugated polymers with the inclusion of electron-electron interactions
Haibo Ma, Ulrich Schollwoeck
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant el…