120 citations · 464 across the 13 of their papers we have counts for
13 papers
A quantum chemistry dataset containing S0-S1 conical-intersection structures of 259k molecules
Jiahui Zhang, Yifei Zhu, Chuqiao Feng +3
Conical intersections are key to photoinduced reactions, but comprehensive datasets of their structures remain rare. To address this gap, we built the QCDGE-CI dataset, which conta…
Portably parallel construction of a CI wave function from a matrix-product state using the Charm++ framework
Ting Wang, Yingjin Ma, Lian Zhao +1
The constructions of configuration interaction (CI) expansions from a matrix-product state (MPS) involves numerous matrix operations and the skillful sampling of important configur…
A Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse ansatz via Machine Learning and Cheminformatics
Shuo Ma, Yingjin Ma, Baohua Zhang +2
A top-level designed forecasting system for predicting computational times of density-functional theory (DFT)/time-dependent density-functional theory (TDDFT) calculations is prese…
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…
Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method
Leon Freitag, Yingjin Ma, Alberto Baiardi +2
We present an approximate scheme for analytical gradients and nonadiabatic couplings for calculating state-average density matrix renormalization group self-consistent-field wavefu…
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…
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group
Yingjin Ma, Stefan Knecht, Sebastian Keller +1
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werne…
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
Stefan Knecht, Erik Donovan Hedegård, Sebastian Keller +5
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we r…
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…
Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment
Thomas Dresselhaus, Johannes Neugebauer, Stefan Knecht +3
We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedd…
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-…