表面分子体系局域量子态精准调控的理论研究

21973086
2019
B0301.化学理论与方法
郑晓
面上项目
教授
中国科学技术大学
66万元
近藤效应;自旋轨道耦合;密度泛函理论;级联运动方程组;量子多体问题
2020-01-01到2023-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Reaction on a Rink: Kondo-Enhanced Heterogeneous Single-Atom Catalysis 期刊论文 Li Xiangyang;Gong Hong;Zhuang Qingfeng;Wang Bing;Zheng Xiao;Yang Jinlong
2 Understanding the Sub-meV Precision-Tuning of Magnetic Anisotropy of Single-Molecule Junction 期刊论文 Uzma Faiza;Yang Longqing;He Dawei;Wang Xiaoli;Hu Shaojin;Ye Lyuzhou;Zheng Xiao;Yan YiJing
3 Stochastic equation of motion approach to fermionic dissipative dynamics. I. Formalism 期刊论文 Lu Han;Arif Ullah;Yun-An Yan;Xiao Zheng;YiJing Yan;Vladimir Chernyak
4 Recent advances in fermionic hierarchical equations of motion method for strongly correlated quantum impurity systems 期刊论文 Cao Jiaan;Ye Lyuzhou;Xu Ruixue;Zheng Xiao;Yan Yijing
5 Piecewise ensemble averaging stochastic Liouville equations for simulating non-Markovian quantum dynamics 期刊论文 Yun-An Yan;Xiao Zheng;Jiushu Shao
6 Unveiling the High Catalytic Activity of a Dinuclear Iron Complex for the Oxygen Evolution Reaction 期刊论文 Hu Shaojin;Xu Penglin;Xu Rui-Xue;Zheng Xiao
7 Molecular molds for regularizing Kondo states at atom/metal interfaces 期刊论文 Xiangyang Li;Liang Zhu;Bin Li;Jingcheng Li;Pengfei Gao;Longqing Yang;Aidi Zhao;Yi Luo;Jianguo Hou;Xiao Zheng;Bing Wang;Jinlong Yang
8 Magnet-Free Time-Resolved Magnetic Circular Dichroism with Pulsed Vector Beams 期刊论文 Jiaan Cao;Lyuzhou Ye;Dawei He;Xiao Zheng;Shaul Mukamel
9 Theoretical identification of key structural factors for strong magnetic anisotropy in Ni(II) complexes 期刊论文 Longqing Yang;Jiaan Cao;Xiangyang Li;Lyuzhou Ye;YiJing Yan;Xiao Zheng
10 Enhancing Circular Dichroism Signals with Vector Beams 期刊论文 Lyuzhou Ye;Longqing Yang;Xiao Zheng;Shaul Mukamel
11 Unit cell consistency of maximally localized Wannier functions 期刊论文 Xiaolong Yang;Zhouyi He;Xiao Zheng
12 Adiabatic terminator for fermionic hierarchical equations of motion 期刊论文 Zhang Daochi;Ding Xu;Zhang Hou-Dao;Zheng Xiao;Yan YiJing
13 Competition between spin excitation and Kondo correlation in magnetic molecular junctions: Theoretical insight from first-principles-based simulations 期刊论文 Qingfeng Zhuang;Lyuzhou Ye;Xiao Zheng
14 Effect of quantum resonances on local temperature in nonequilibrium open systems 期刊论文 Xiangzhong Zeng;Lyuzhou Ye;Daochi Zhang;Rui-Xue Xu;Xiao Zheng;Massimiliano Di Ventra
15 A semilocal machine-learning correction to density functional approximations 期刊论文 JingChun Wang;Yao Wang;Rui-Xue Xu;GuanHua Chen;Xiao Zheng
16 Peltier Effect in Noninteracting Double Quantum Dots 期刊论文 Zeng Xiangzhong;Ye Lyuzhou;Xu Ruixue;Zheng Xiao
17 Thermodynamic free-energy spectrum theory for open quantum systems 期刊论文 Gong Hong;Wang Yao;Zhang Hou-Dao;Xu Rui-Xue;Zheng Xiao;Yan YiJing
18 Dissipatons as generalized Brownian particles for open quantum systems: Dissipaton-embedded quantum master equation 期刊论文 Xiang Li;Yu Su;Zi-Hao Chen;Yao Wang;Rui-Xue Xu;Xiao Zheng;YiJing Yan
19 CO_2 Reduction on Metal-Doped SnO_2(110) Surface Catalysts: Manipulating the Product by Changing the Ratio of Sn:Oy 期刊论文 Cui Lei;Zhang Dadi;Kong Yuan;Zheng Xiao
20 Hierarchical equations of motion method based on Fano spectrum decomposition for low temperature environments 期刊论文 Hou-Dao Zhang;Lei Cui;Hong Gong;Rui-Xue Xu;Xiao Zheng;YiJing Yan
21 Improving Density Functional Prediction of Molecular Thermochemical Properties with a Machine-Learning-Corrected Generalized Gradient Approximation 期刊论文 JingChun Wang;DaDi Zhang;Rui-Xue Xu;ChiYung Yam;GuanHua Chen;Xiao Zheng
22 On the practical truncation tier of fermionic hierarchical equations of motion 期刊论文 Xu Ding;Daochi Zhang;Lyuzhou Ye;Xiao Zheng;YiJing Yan
23 Hierarchical equations of motion approach for accurate characterization of spin excitations in quantum impurity systems 期刊论文 Daochi Zhang;Lijun Zuo;Lyuzhou Ye;Zi-Hao Chen;Yao Wang;Rui-Xue Xu;Xiao Zheng;YiJing Yan
24 Equilibrium and transient thermodynamics: A unified dissipaton-space approach 期刊论文 Gong Hong;Wang Yao;Zhang Hou-Dao;Qiao Qin;Xu Rui-Xue;Zheng Xiao;Yan YiJing
25 Fe-induced Kondo peak splitting in tip-functionalized scanning tunneling spectroscopy: A first-principles-based simulation 期刊论文 Qingfeng Zhuang;Lijun Zuo;Xiangyang Li;Lyuzhou Ye;Xiao Zheng;YiJing Yan
26 Stochastic equation of motion approach to fermionic dissipative dynamics. II. Numerical implementation 期刊论文 Arif Ullah;Lu Han;Yun-An Yan;Xiao Zheng;YiJing Yan;Vladimir Chernyak
27 Origin of Asymmetric Splitting of Kondo Peak in Spin-Polarized Scanning Tunneling Spectroscopy: Insights from First-Principles-Based Simulations 期刊论文 Qingfeng Zhuang;Xiaoli Wang;Lyuzhou Ye;YiJing Yan;Xiao Zheng
28 Density functional prediction of quasiparticle, excitation, and resonance energies of molecules with a global scaling correction approach 期刊论文 Xiaolong Yang;Xiao Zheng;Weitao Yang
29 Unveiling the Decisive Factor for the Sharp Transition in the Scanning Tunneling Spectroscopy of a Single Nickelocene Molecule 期刊论文 Lijun Zuo;Qingfeng Zhuang;Lyuzhou Ye;YiJing Yan;Xiao Zheng
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