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- 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
157 papers
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…
Ubiquitous Antiparallel Domains in 2D Hexagonal Boron Nitride Uncovered by Interferometric Nonlinear Optical Imaging
Yeri Lee, Juseung Oh, Kyung Yeol Ma +10
Hexagonal boron nitride (hBN) supports a wide range of two-dimensional (2D) technologies, yet assessing its crystalline quality over large areas remains a fundamental challenge. Bo…
Nonadiabatic H-Atom Scattering Channels on Ge(111) Elucidated by the Hierarchical Equations of Motion
Xiaohan Dan, Zhuoran Long, Tianyin Qiu +3
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong non…
Subsurface Vacancy Engineering Enables Atomically Clean and Oxidation-Resistant Copper Interfaces for Anode-Free Lithium Metal Batteries
Yue Li, Xuanguang Ren, Xueting Feng +8
Interfaces govern reaction pathways and stability in electrochemical systems, yet creating clean, well-defined metal interfaces at scale remains challenging. In anode-free lithium…
Large Language Models as AI Agents for Digital Atoms and Molecules: Catalyzing a New Era in Computational Biophysics
Yijie Xia, Xiaohan Lin, Zicheng Ma +9
In computational biophysics, where molecular data is expanding rapidly and system complexity is increasing exponentially, large language models (LLMs) and agent-based systems are f…