1.2k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Peking UniversityCN103 papers
- Chinese Academy of SciencesCN69 papers
- University of Chinese Academy of SciencesCN33 papers
- Institute of ChemistryCN27 papers
- Institute of PhysicsPL27 papers
- State Key Laboratory of Rare Earth Materials Chemistry and Application17 papers
- University of Science and Technology of ChinaCN13 papers
- Collaborative Innovation Center of Quantum MatterCN11 papers
- Songshan Lake Materials LaboratoryCN11 papers
- Beijing Academy of Quantum Information SciencesCN10 papers
- State Key Laboratory for Structural Chemistry of Unstable and Stable Species8 papers
- Beijing Normal UniversityCN7 papers
30 papers · 1 filter
Impurity-Preserved Density Matrix Embedding Theory for Local Electronic Excitations
Teng Zhang, Ze-Wei Li, Zhe-Bin Guan +1
Density matrix embedding theory (DMET), which is usually based on a Schmidt decomposition of Slater determinants by partitioning the full system into impurity and environment in te…
Geometric Phase Effect in Thermodynamic Properties and in the Imaginary-Time Multi-Electronic-State Path Integral Formulation
Yu Zhai, Youhao Shang, Jian Liu
The geometric phase (GP) is a fundamental quantum effect arising from conical intersections (CIs), with profound consequences for vibronic energy levels. Standard imaginary-time pa…
Nonadiabatic Field: A Conceptually Novel Approach for Nonadiabatic Quantum Molecular Dynamics
Baihua Wu, Bingqi Li, Xin He +3
Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic level are critical for understanding many important processes in real systems. The paper reports lates…
Twin-Space Representation of Classical Mapping Model in the Constraint Phase Space Representation: Numerically Exact Approach to Open Quantum Systems
Jiaji Zhang, Jian Liu, Lipeng Chen
The constraint coordinate-momentum \textit{phase space} (CPS) has recently been developed to study nonadiabatic dynamics in gas-phase and condensed-phase molecular systems. Althoug…
Unified Formulation of Phase Space Mapping Approaches for Nonadiabatic Quantum Dynamics
Jian Liu, Xin He, Baihua Wu
Nonadiabatic dynamical processes are one of the most important quantum mechanical phenomena in chemical, materials, biological, and environmental molecular systems, where the coupl…
SOiCI and iCISO: Combining iterative configuration interaction with spin-orbit coupling in two ways
Ning Zhang, Yunlong Xiao, Wenjian Liu
The near-exact iCIPT2 approach for strongly correlated systems of electrons, which stems from the combination of iterative configuration interaction (iCI, an exact solver of full C…
Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics
Xin He, Baihua Wu, Zhihao Gong +1
We show that a novel, general phase space mapping Hamiltonian for nonadiabatic systems, which is reminiscent of the renowned Meyer-Miller mapping Hamiltonian, involves a commutator…
Binding Sites, Vibrations and Spin-Lattice Relaxation Times in Europium(II)-based Metallofullerene Spin Qubits
Ziqi Hu, Aman Ullah, Helena Prima-Garcia +6
To design molecular spin qubits with enhanced quantum coherence, a control of the coupling between the local vibrations and the spin states is crucial, which could be realized in p…
Further Development of iCIPT2 for Strongly Correlated Electrons
Ning Zhang, Wenjian Liu, Mark R. Hoffmann
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 229…
Deep Reinforcement Learning of Transition States
Jun Zhang, Yao-Kun Lei, Zhen Zhang +5
Combining reinforcement learning (RL) and molecular dynamics (MD) simulations, we propose a machine-learning approach (RL) to automatically unravel chemical reaction mechanisms…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: Separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase
Ardita Kilaj, Hong Gao, Diana Tahchieva +6
The Diels-Alder cycloaddition, in which a diene reacts with a dienophile to form a cyclic compound, counts among the most important tools in organic synthesis. Achieving a precise…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Iterative Configuration Interaction with Selection
Ning Zhang, Wenjian Liu, Mark R. Hoffmann
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagon…
Energy, Momentum and Angular Momentum Transfer Between Electrons and Nuclei
Chen Li, Ryan Requist, E. K. U. Gross
The recently developed exact factorization approach condenses all electronic effects on the nuclear subsystem into scalar and vector potentials that appear in an effective time dep…
Observation of different reactivities of para- and ortho-water towards cold diazenylium ions
Ardita Kilaj, Hong Gao, Daniel Rösch +3
Water, HO, is one of the fundamental molecules in chemistry, biology and astrophysics. It exists as two distinct nuclear-spin isomers, para- and ortho-water, which do not inter…
Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water
Xinzijian Liu, Jian Liu
Understanding the Raman spectroscopy at the atomistic level is important for the elucidation of dynamical processes in liquid water. Because the polarizability (or its time derivat…
Path Integral Molecular Dynamics for Exact Quantum Statistics of Multi-Electronic-State Systems
Xinzijian Liu, Jian Liu
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent prog…
Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics
Dezhang Li, Xu Han, Yichen Chai +5
Langevin dynamics has become a popular tool to simulate the Boltzmann equilibrium distribution. When the repartition of the Langevin equation involves the exact realization of the…
A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics
Zhijun Zhang, Xinzijian Liu, Zifei Chen +3
We show a unified second-order scheme for constructing simple, robust and accurate algorithms for typical thermostats for configurational sampling for the canonical ensemble. When…
Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings
Yuma Nakamura, Tianqi Zhao, Jinyang Xi +3
The intrinsic charge transport of stanene is investigated by using density function theory and density function perturbation theory coupled with Boltzmann transport equations from…
Isomorphism between the multi-state Hamiltonian and the second-quantized many-electron Hamiltonian with only 1-electron interactions
Jian Liu
We introduce the isomorphism between the multi-state Hamiltonian and the second-quantized many-electron Hamiltonian (with only 1-electron interactions). This suggests that all meth…
A Unified Theoretical Framework for Mapping Models for the Multi-State Hamiltonian
Jian Liu
We propose a new unified theoretical framework to construct equivalent representations of the multi-state Hamiltonian operator and present several approaches for the mapping onto t…
The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions
Bo Jiang, Veerapandian Ponnuchamy, Yuneng Shen +7
Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solv…