A5015807723- Particle physics theoretical and experimental studies
- Quantum Chromodynamics and Particle Interactions
- High-Energy Particle Collisions Research
- Advanced Chemical Physics Studies
- Advanced NMR Techniques and Applications
- Magnetism in coordination complexes
- Molecular spectroscopy and chirality
- Luminescence and Fluorescent Materials
- Supramolecular Self-Assembly in Materials
- Molecular Sensors and Ion Detection
- Dark Matter and Cosmic Phenomena
- Spectroscopy and Quantum Chemical Studies
- Supramolecular Chemistry and Complexes
- Neutrino Physics Research
- Advancements in Battery Materials
- Advanced Semiconductor Detectors and Materials
- Electron Spin Resonance Studies
- Adsorption and biosorption for pollutant removal
- Black Holes and Theoretical Physics
- Semiconductor Quantum Structures and Devices
- Photonic and Optical Devices
- Nuclear Physics and Applications
- Advanced Battery Materials and Technologies
- Anomaly Detection Techniques and Applications
- Atomic and Molecular Physics
University of Chinese Academy of Sciences
2018-2025
Peking University
2015-2025
Shanghai Institute of Technical Physics
2023-2025
Southwest Medical University
2025
Central South University
2023-2024
Beijing National Laboratory for Molecular Sciences
2015-2024
State Key Laboratory for Structural Chemistry of Unstable and Stable Species
2017-2024
Wuhan Polytechnic University
2024
Fudan University
2022-2024
Jiangsu University
2024
The BDF (Beijing Density Functional) program package is in the first place a platform for theoretical and methodological developments, standing out particularly relativistic quantum chemical methods chemistry physics of atoms, molecules, periodic solids containing heavy elements. These include whole spectrum Hamiltonians their combinations with density functional theory electronic structure ground states as well time-dependent static linear response theories electronically excited...
It is shown that four- and two-component relativistic Kohn-Sham methods of density functional theory can be made fully equivalent in all the aspects simplicity, accuracy, efficiency. In particular, this has been achieved based solely on physical arguments rather than mathematical tricks. The central idea visualized as “from atoms to molecule,” reflecting atomic information employed “synthesize” molecular no-pair Hamiltonian. That is, Hamiltonian can, without loss projected onto positive...
The separation of the spin-free and spin-dependent terms a given relativistic Hamiltonian is usually facilitated by Dirac identity. However, this no longer possible for recently developed exact two-component Hamiltonians derived from matrix representation equation in kinetically balanced basis. This stems fact that decoupling does not have an explicit form. To resolve formal difficulty, we first define term as difference between corresponding to full its one-component counterpart equation....
The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) is extended to the relativistic domain for fine-structure splittings of excited states open-shell systems. Scalar-relativistic effects are treated infinite order via spin-free (sf) part exact two-component (X2C) Hamiltonian, whereas spin–orbit couplings (SOC) between scalar-excited perturbatively an effective one-electron operator derived from same X2C Hamiltonian. calculated results prototypical systems...
The idea for separating the algebraic exact two-component (X2C) relativistic Hamiltonians into spin-free (sf) and spin-dependent terms [Z. Li, Y. Xiao, W. Liu, J. Chem. Phys. 137, 154114 (2012)] is extended to both electric magnetic molecular properties. Taking (which are correct infinite order in α ≈ 1/137) as zeroth order, can be treated any desired via analytic derivative technique. This further facilitated by unified Sylvester equations response of decoupling renormalization matrices...
This study focuses on improving the performance of human activity recognition when a small number sensor data are available under some special practical scenarios and resource-limited environments, such as high-risk projects, anomaly monitoring actual tactical scenarios. The Human Activity Recognition (HAR) based wearable sensors is an attractive research topic in machine learning ubiquitous computing over last few decades, has extremely practicality health surveillance, medical assistance,...
Abstract Silicon (Si)‐based photodetectors are cost‐effective, eco‐friendly, and compatible with on‐chip complementary metal‐oxide‐semiconductor (CMOS) technology. However, expanding their photoresponse into the short‐wavelength‐infrared region beyond 1.1 µm remains challenging because of intrinsic bandgap Si. In this study, an ion implantation sulfur‐doped Si‐based infrared photodetector featuring a blocked impurity band (BIB) structure is investigated. The detector achieves extended...
Abstract The demand for miniaturized and integrated multifunctional devices drives the progression of high‐performance infrared photodetectors diverse applications, including remote sensing, air defense, communications, among others. Nonetheless, that rely solely on single low‐dimensional materials often face challenges due to limited absorption cross‐section suboptimal carrier mobility, which can impair sensitivity prolong response times. Here, through experimental validation is...
We extend our previous formulation of time-dependent four-component relativistic density-functional theory [J. Gao, W. Liu, B. Song, and C. J. Chem. Phys. 121, 6658 (2004)] by using a noncollinear form for the exchange-correlation kernel. The new formalism can deal with excited states involving moment (spin)-flipped configurations which are otherwise not accessible ordinary functionals. As first application, global potential-energy curves 16 low-lying omega omega-coupled electronic AuH...
Both formal and numerical analyses have been carried out on various exact approximate variants of the four-component relativistic theory for nuclear magnetic shielding constants. These include standard linear response (LRT), full or external field-dependent unitary transformations Dirac operator, as well orbital decomposition approach. In contrast with LRT, latter schemes take explicitly into account both kinetic balances between large small components spinors, are therefore much less...
It is recognized only recently that the incorporation of magnetic balance condition absolutely essential for four-component relativistic theories properties. Another important issue to be handled so-called gauge problem in calculations of, e.g., molecular shielding tensors with finite bases. shown here can adapted distributed origins, leading to, magnetically balanced gauge-including atomic orbitals (MB-GIAOs) which each orbital has its own local origin placed on center. Such a MB-GIAO...
The previously proposed exact two-component (X2C) relativistic theory of nuclear magnetic resonance (NMR) parameters [Q. Sun, W. Liu, Y. Xiao, and L. Cheng, J. Chem. Phys. 131, 081101 (2009)] is reformulated to accommodate two schemes for kinetic balance, five three decoupling in a unified manner, at both matrix operator levels. In addition, definitions spin magnetization are considered the coupled-perturbed Kohn-Sham equation. Apart from its simplicity, most salient feature X2C-NMR lies...
Rechargeable magnesium batteries (RMBs) are considered as one of the most promising next-generation secondary due to their low cost, safety, dendrite-free nature, well high volumetric energy density. However, lack suitable cathode material and electrolyte is greatest challenge facing practical RMBs. Herein, a hybrid MgCl2/AlCl3/Mg(TFSI)2 (MACT) in dimethyl ether (DME) developed exhibits excellent electrochemical performance. The ionic conductivity (6.82 mS cm–1) unique solvation structure...
The authors present a scheme to simplify four-component relativistic calculations of nuclear magnetic shielding constants. central idea is decompose each first order orbital into two terms, one magnetically balanced and directly leads the diamagnetic term, other is, leading relativity, kinetically can therefore simply be represented in basis unperturbed positive energy states. As matrix formulation, approach far simpler than operator theories. Combined with Dirac-Kohn-Sham ansatz, constants...
An exact two-component (X2C) relativistic theory for nuclear magnetic resonance parameters is obtained by first a single block-diagonalization of the matrix representation Dirac operator in magnetic-field-dependent basis and then perturbation expansion resultant Hamiltonian transformation matrices. Such formulation not only simple but also general sense that various ways incorporating field dependence can be treated unified manner. The X2C dia- paramagnetic terms agree individually with...
Several four-component relativistic approaches for nuclear magnetic shielding constant have recently been proposed and their formal relationships also established [Xiao et al., J. Chem. Phys. 126, 214101 (2007)]. It is shown here that the can be recast into a unified form via generic ansatz of orbital decomposition. The extension formalisms to magnetizability (and spin-spin coupling) straightforward. Exact analytical expressions are derived both hydrogenlike atom in ground state. A series...
Abstract Semiconductor homojunctions based on 2D materials are promising candidates for optoelectronic logic devices due to their excellent electrostatic tunability and photoelectric characteristic. However, reach programmable functions, the usually suffer from compulsory combinations of electrical optical inputs. Here, a light‐triggered polarity‐switchable homojunction made vertically stacked MoTe 2 /CuInP S 6 /Au layers in dual‐floating gate transistor configuration, is demonstrated....
An approach to generalize any kind of collinear functionals in density functional theory non-collinear is proposed. This approach, for the very first time, satisfies correct limit functionals, guaranteeing that exact after generalized still spins. Besides, it has well-defined and numerically stable derivatives, a desired feature spin-flip time-dependent theory. Furthermore, provides local torque, hinting at its applications spin dynamics.
Spin-flip time-dependent density functional theory (TDDFT) is an efficient tool for describing ground and excited states, especially when they exhibit significant multiconfigurational effects. Currently, most implementations applications rely on collinear functionals. Using noncollinear functionals in spin-flip TDDFT a more natural appropriate choice, which preserves energy degeneracy spin symmetry better. However, its development has been hindered by numerical instabilities the second-order...
Abstract Silicon (Si) photonics has been widely explored for many various applications, including optical communication, optoelectronic computing, spectroscopy, and image sensing. As a key component signal conversion in these Si‐based infrared photodetectors have attracted extensive attention. However, achieving all‐Si on‐chip photodetection the very long‐wavelength (VLWIR) range remains challenging, with broadband enhancement improved operating temperature being pressing issues that need to...