A5062582935- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Physics of Superconductivity and Magnetism
- HIV Research and Treatment
- Functional Brain Connectivity Studies
- Advanced Condensed Matter Physics
- Advanced NMR Techniques and Applications
- Micro and Nano Robotics
- Supercapacitor Materials and Fabrication
- Spectroscopy and Quantum Chemical Studies
- Quantum, superfluid, helium dynamics
- HIV-related health complications and treatments
- Catalysis and Oxidation Reactions
- Environmental Quality and Pollution
- MXene and MAX Phase Materials
- Concrete Corrosion and Durability
- Topic Modeling
- Quantum many-body systems
- Electromagnetic Simulation and Numerical Methods
- Membrane Separation Technologies
- Mesoporous Materials and Catalysis
- Thermal properties of materials
- Supramolecular Self-Assembly in Materials
- EEG and Brain-Computer Interfaces
- Analytical Chemistry and Sensors
University of Science and Technology of China
2020-2025
Microsoft Research Asia (China)
2025
Hefei National Center for Physical Sciences at Nanoscale
2022-2025
Tianjin Medical University Cancer Institute and Hospital
2021
Liaoning Normal University
2005-2018
Zhongnan Hospital of Wuhan University
2015-2018
Wuhan University
2015-2018
Collaborative Innovation Center of Chemical Science and Engineering Tianjin
2017
Nankai University
2017
Institute of New Materials
2017
We investigated the reduction of CO<sub>2</sub>at oxygen vacancy on MXene monolayers and Ti<sub>2</sub>CO<sub>2</sub>exhibited best catalytic performance. Moreover, we proposed that CO H<sub>2</sub>can introduce sufficient vacancies O-terminated MXene.
Thermoelectric (TE) materials with rattling model show ultralow lattice thermal conductivity for high-efficient energy conversion between heat and electricity. In this work, by analysis of the key spirit model, we propose an efficient empirical descriptor to realize high-throughput screening in a series semiconductors. This extracts structural information atoms whose bond lengths all nearest neighboring are larger than sum corresponding covalent radiuses. We obtain 1171 candidates from...
The interpolative separable density fitting (ISDF) is an efficient and accurate low-rank decomposition method to reduce the high computational cost memory usage of Hartree-Fock exchange (HFX) calculations with numerical atomic orbitals (NAOs). In this work, we present a machine learning K-means clustering algorithm select interpolation points in ISDF, which offers much cheaper alternative expensive QR factorization column pivoting (QRCP) procedure. We implement K-means-based ISDF accelerate...
A 3D graphene oxide/MnFe<sub>2</sub>O<sub>4</sub> motor is constructed <italic>via</italic> coupling shear force with capillarity at room temperature for removal of heavy metals.
Density functional perturbation theory (DFPT) is a crucial tool for accurately describing lattice dynamics. The adaptively compressed polarizability (ACP) method reduces the computational complexity of DFPT calculations from O(N4) to O(N3) by combining interpolative separable density fitting (ISDF) algorithm. However, conventional QR factorization with column pivoting (QRCP) algorithm, used selecting interpolation points in ISDF, not only incurs high cubic-scaling cost, O(N3), but also leads...
Born-Oppenheimer molecular dynamics (BOMD) simulations are of great interest for the dynamic properties and solid systems. However, BOMD necessitate not only an extensive period dynamical evolution but also costly self-consistent-field (SCF) electronic structure calculations, especially hybrid functional-based (H-BOMD) within plane-wave basis sets. Here, we propose improved always stable predictor-corrector (ASPC) method wave function extrapolation to accelerate H-BOMD simulations, named...
Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend generate human languages. Inspired by the success of these foundation models, researchers developed for individual scientific domains, including small molecules, materials, proteins, DNA, RNA. However, are typically trained in isolation, lacking ability to integrate across different domains. Recognizing that entities within domains can all be...
PyPWDFT is a Python software designed for performing plane-wave density functional theory (DFT) calculations. It can perform large-scale DFT calculations using only single process on node, including local 10,000 atoms and nonlocal hybrid 4096 atoms. Our benchmark test results demonstrate that achieves performance comparable to of Fortran/C++ codes, despite being developed in native environment. In addition, it requires NumPy, SciPy, CuPy, enabling CPU-GPU heterogeneous computing, achieving...
Background Previous neuroimaging studies have provided evidence of structural and functional reorganization brain in patients with chronic spinal cord injury (SCI). However, it remains unknown whether the spontaneous activity changes acute SCI. In this study, we investigated intrinsic SCI using a regional homogeneity (ReHo) analysis based on resting-state magnetic resonance imaging. Methods A total 15 16 healthy controls participated study. The ReHo value was used to evaluate activity,...
K-means clustering, as a classic unsupervised machine learning algorithm, is the key step to select interpolation sampling points in interpolative separable density fitting (ISDF) decomposition for hybrid functional electronic structure calculations. Real-valued clustering accelerating ISDF has been demonstrated large-scale enabled ab initio molecular dynamics (hybrid AIMD) simulations within plane-wave basis sets where Kohn–Sham orbitals are real-valued. However, it unclear whether such...
Abstract Human immunodeficiency virus (HIV) infection significantly affect neurodevelopmental and behavioral outcomes. We investigated whether alterations of gray matter organization structural covariance networks with vertical HIV adolescents exist, by using the GAT toolbox. MRI data were analysed from 25 vertically infected 33 HIV-exposed-uninfected control participants. The volume (GMV) was calculated, brain reconstructed co-variance. Gray losses pronounced in anterior cingulate cortex...
The GW approximation is an effective way to accurately describe the single-electron excitations of molecules and quasiparticle energies solids. However, a perceived drawback calculations their high computational cost large memory usage, which limit applications systems. Herein, we demonstrate accurate low-rank accelerate non-self-consistent (G0W0) under static Coulomb hole plus screened exchange (COHSEX) for periodic Our approach adopt interpolative separable density fitting (ISDF)...
KSSOLV (Kohn-Sham Solver) is a MATLAB (Matrix Laboratory) tool-box for solving the Kohn-Sham density functional theory (KS-DFT) with plane-wave basis set. In KS-DFT calculations, most expensive part commonly diagonalization of Hamiltonian in self-consistent field (SCF) scheme. To enable personal computer to perform medium-sized calculations that contain hundreds atoms, we present hybrid CPU-GPU implementation accelerate iterative algorithms implemented by using built-in Parallel Computing...
Over the past three decades, ab initio electronic structure calculations of large, complex and metallic systems are limited to tens thousands atoms in computational accuracy efficiency on leadership supercomputers. We present a massively parallel discontinuous Galerkin density functional theory (DGDFT) implementation, which adopts adaptive local basis functions discretize Kohn-Sham equation, resulting block-sparse Hamiltonian matrix. A highly efficient pole expansion selected inversion...
Ventral intermediate nucleus thalamotomy is an effective treatment for Parkinson's disease tremor. However, its mechanism still unclear.We used resting-state fMRI to investigate short-term ReHo changes after unilateral in tremor-dominant PD, and speculate about possible on tremor suppression.26 patients 31 healthy subjects (HS) were recruited. Patients divided into two groups according right- (rPD) left-side (lPD) thalamotomy. Tremor was assessed using the 7-item scale from Unified rating...
Abstract Real-time time-dependent density functional theory (RT-TDDFT) is a powerful tool for predicting excited-state dynamics. Herein, we combine the adaptively compressed exchange (ACE) operator with interpolative separable fitting (ISDF) algorithm to accelerate hybrid calculations in RT-TDDFT (hybrid RT-TDDFT) dynamics simulations molecular and periodic systems within plane waves. Under this low-rank representation, demonstrate that ACE-ISDF enabled can yield accurate dynamics, but much...
Perinatal HIV-infected (PHIV+) adolescents survive longer with the use of readily found combination antiretroviral therapy (cART); however, they still have risk developing cognitive deficits. The article aims to explore brain functional changes in asymptomatic PHIV+ cART based on resting-state magnetic resonance imaging (rs-fMRI). rs-fMRI was performed 20 and 28 PHIV- controls evaluate regional homogeneity (ReHo) different regions by calculating Kendall harmonious coefficient. Montreal...
Neuroimaging studies have focused mainly on human immunodeficiency virus (HIV)-infected adults or younger children, showing abnormal brain structures. In this study, we used voxel-based morphometry to investigate the integrity of HIV vertically infected adolescents. Twenty-five (HIV+) adolescents and 33 HIV-exposed, but uninfected (HIV−) demographically matched controls participated in study. T1 high-resolution anatomical magnetic resonance imaging images were obtained segmented into gray...
First-principles time-dependent density functional theory (TDDFT) is a powerful tool to accurately describe the excited-state properties of molecules and solids in condensed matter physics, computational chemistry materials science. However, perceived drawback TDDFT calculations its ultrahigh cost large memory usage especially for plane-wave basis set, confining applications systems containing thousands atoms. Here, we present massively parallel implementation linear-response (LR-TDDFT)...