Wei Hu

发表

Accelerating excitation energy computation in molecules and solids within linear response time-dependent density functional theory via interpolative separable density fitting decomposition.

Chao Yang, Wei Hu, Jie Liu, 2020, Journal of chemical theory and computation.

Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations.

Chao Yang, Wei Hu, Lin Lin, 2017, Journal of chemical theory and computation.

Chebyshev polynomial filtered subspace iteration in the discontinuous Galerkin method for large-scale electronic structure calculations.

Chao Yang, Wei Hu, Lin Lin, 2016, The Journal of chemical physics.

A neural network protocol for electronic excitations of N-methylacetamide

Guozhen Zhang, Wei Hu, Yi Luo, 2019, Proceedings of the National Academy of Sciences.

Interpolative Separable Density Fitting Decomposition for Accelerating Hybrid Density Functional Calculations with Applications to Defects in Silicon.

Chao Yang, Wei Hu, Lin Lin, 2017, Journal of chemical theory and computation.

Edge-Modified Phosphorene Nanoflake Heterojunctions as Highly Efficient Solar Cells.

Jun Dai, Chao Yang, Wei Hu, 2016, Nano letters.

Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite.

Wei Hu, Jinlong Yang, Zhenyu Li, 2013, The Journal of chemical physics.

Cluster approximations of chemically enhanced molecule-surface Raman spectra: The case of trans-1,2-bis (4-pyridyl) ethylene (BPE) on gold

Wei Hu, H. Ågren, Yi Luo, 2013 .

[Ti12In6O18(OOCC6H5)30]: a multifunctional hetero-polyoxotitanate nanocluster with high stability and visible photoactivity.

Wei Hu, Jinlong Yang, Wenlong Liu, 2017, Dalton transactions.

Thermionic Energy Conversion Based on Graphene van der Waals Heterostructures

Wei Hu, K. Zhou, Bo Liu, 2017, Scientific Reports.

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

Wei Hu, Jie Liu, Yingzhou Li, 2022, Comput. Phys. Commun..

Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms

Wei Hu, Xiu-Neng Song, Yong Ma, 2014 .

Vibrational identification for conformations of trans-1,2-bis (4-pyridyl) ethylene in gold molecular junctions

Wei Hu, Yi Luo, S. Duan, 2015 .

Hydrogen‐Doping‐Induced Metal‐Like Ultrahigh Free‐Carrier Concentration in Metal‐Oxide Material for Giant and Tunable Plasmon Resonance

Wei Hu, Yi Luo, K. Ye, 2020, Advanced materials.

Tunable Single-Photon Emission by Defective Boron-Nitride Nanotubes for High-Precision Force Detection

Wei Hu, Yi Luo, Xinrui Cao, 2019, The Journal of Physical Chemistry C.

Effects of line defects on the electronic properties of ZnO nanoribbons and sheets

Wei Hu, Xiaojun Wu, N. Lu, 2017 .

Doped phosphorene for hydrogen capture: A DFT study

Wei Hu, A. Du, Xiong Lu, 2018 .

Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS

Wei Hu, Jinlong Yang, Xinming Qin, 2020, Frontiers in Chemistry.

High performance computing for first-principles Kohn-Sham density functional theory towards exascale supercomputers

Wei Hu, Xinming Qin, Junshi Chen, 2022, CCF Transactions on High Performance Computing.

Identifying Photocatalytic Active Sites of C2H6 C-H Bond Activation on TiO2 via Combining First-Principles Ground-State and Excited-State Electronic Structure Calculations.

Wei Hu, Jie Liu, Jinlong Yang, 2022, The journal of physical chemistry letters.

High-Throughput Inverse Design for 2D Ferroelectric Rashba Semiconductors.

Wei Hu, Kai-Hsin Wu, Jiajia Chen, 2022, Journal of the American Chemical Society.

Bifacial Raman Enhancement on Monolayer Two-Dimensional Materials.

Wei Hu, Rui Wang, Xiaohui Qiu, 2019, Nano letters.

Hamiltonian Transformation for Band Structure Calculations

Wei Hu, Yingzhou Li, Lin Lin, 2022, 2211.02846.

Designing Two-Dimensional Versatile Room-Temperature Ferromagnets via Assembling Large-Scale Magnetic Quantum Dots.

Wei Hu, Zijing Ding, Jinlong Yang, 2021, Nano letters.

Accelerating Linear-Response Time-Dependent Hybrid Density Functional Theory with Low-Rank Decomposition Techniques in the Plane-Wave Basis.

Wei Hu, Jie Liu, Jinlong Yang, 2022, Journal of chemical theory and computation.

Silicene as a highly sensitive molecule sensor for NH3, NO and NO2.

Xiaojun Wu, Wei Hu, Nan Xia, 2014, Physical chemistry chemical physics : PCCP.

Porous silicene as a hydrogen purification membrane.

Xiaojun Wu, Wei Hu, Zhenyu Li, 2013, Physical chemistry chemical physics : PCCP.

Two-dimensional van der Waals heterojunctions for functional materials and devices

Wei Hu, Jinlong Yang, 2017 .

Electronic Structures of Hybrid Graphene/Phosphorene Nanocomposite

Wei Hu, Jinlong Yang, Tian Wang, 2014, 1411.1781.

Effects of interlayer coupling and electric fields on the electronic structures of graphene and MoS2 heterobilayers

Wei Hu, Jinlong Yang, Tian Wang, 2014, 1411.0357.

A modified Schottky model for graphene-semiconductor (3D/2D) contact: A combined theoretical and experimental study

Wei Hu, S. Adam, A. Di Bartolomeo, 2016, 2016 IEEE International Electron Devices Meeting (IEDM).

The effect of Duschinsky rotation on charge transport properties of molecular junctions in the sequential tunneling regime.

Wei Hu, Yi Luo, Guang-Ping Zhang, 2015, Physical chemistry chemical physics : PCCP.

Accelerating Optical Absorption Spectra and Exciton Energy Computation for Nanosystems via Interpolative Separable Density Fitting

Chao Yang, S. Louie, Lin Lin, 2018, 1801.09015.

Lawrence Berkeley National Laboratory Recent Work Title Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting Permalink

Chao Yang, S. Louie, Lin Lin, 2018 .

A Machine Learning Protocol for Predicting Protein Infrared Spectra.

Wei Hu, S. Mukamel, J. Hirst, 2020, Journal of the American Chemical Society.

Machine Learning K-Means Clustering Algorithm for Interpolative Separable Density Fitting to Accelerate Hybrid Functional Calculations with Numerical Atomic Orbitals.

Wei Hu, Jinlong Yang, Xinming Qin, 2020, The journal of physical chemistry. A.

Carbon nanotube-encapsulated cobalt for oxygen reduction: integration of space confinement and N-doping.

Wei Hu, Yadong Li, Qichen Wang, 2019, Chemical communications.

Visualizing subsurface defects in graphite by acoustic atomic force microscopy

Wei Hu, J. Chu, Chengfu Ma, 2017, Microscopy research and technique.

Spin-Orbit Coupling in 2D Semiconductors: A Theoretical Perspective.

Wei Hu, Jinlong Yang, Kai-Hsin Wu, 2021, The journal of physical chemistry letters.

Highly Efficient Photocatalytic Water Splitting over Edge-Modified Phosphorene Nanoribbons.

Chao Yang, Lin Lin, Wei Hu, 2017, Journal of the American Chemical Society.

Defects in Phosphorene

Wei Hu, Jinlong Yang, Wei Hu, 2014, 1411.6986.

Influence of point defects on the electronic and topological properties of monolayer WTe2

Chao Yang, Wei Hu, R. Car, 2019, 1911.02017.

Feasible Catalytic Strategy for Writing Conductive Nanoribbons on a Single-Layer Graphene Fluoride

Wei Hu, Xinrui Cao, S. Duan, 2014 .

Intrinsic Electric Fields in Two-dimensional Materials Boost the Solar-to-Hydrogen Efficiency for Photocatalytic Water Splitting.

Wei Hu, Jinlong Yang, Cen-Feng Fu, 2018, Nano letters.

Designing Direct Z-Scheme Heterojunctions Enabled by Edge-Modified Phosphorene Nanoribbons for Photocatalytic Overall Water Splitting.

Wei Hu, Jinlong Yang, Cen-Feng Fu, 2021, The journal of physical chemistry letters.

Half-metallicity in organic single porous sheets.

Ruifeng Lu, Wei Hu, Kaiming Deng, 2012, Journal of the American Chemical Society.

Electronic and optical properties of graphene and graphitic ZnO nanocomposite structures.

Wei Hu, Jinlong Yang, Zhenyu Li, 2013, The Journal of chemical physics.

Diamond as an inert substrate of graphene.

Wei Hu, Jinlong Yang, Zhenyu Li, 2013, The Journal of chemical physics.

Highly efficient heterojunction solar cells enabled by edge-modified tellurene nanoribbons.

Wei Hu, Jinlong Yang, Yunzhi Gao, 2020, Physical chemistry chemical physics : PCCP.

Room-temperature magnetism and tunable energy gaps in edge-passivated zigzag graphene quantum dots

Chao Yang, Wei Hu, Xingxing Li, 2019, npj 2D Materials and Applications.

Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory.

Chao Yang, Wei Hu, Lin Lin, 2015, Physical chemistry chemical physics : PCCP.

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes.

Chao Yang, Wei Hu, Lin Lin, 2014, The Journal of chemical physics.

Accelerating Parallel First-Principles Excited-State Calculation by Low-Rank Approximation with K-Means Clustering

Wei Hu, Jie Liu, Xinming Qin, 2022, ICPP.

KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set

Wei Hu, Jinlong Yang, Xinming Qin, 2021, Chinese Journal of Chemical Physics.

Interpolative Separable Density Fitting Decomposition for Accelerating Hartree-Fock Exchange Calculations Within Numerical Atomic Orbitals.

Wei Hu, Jie Liu, Jinlong Yang, 2020, The journal of physical chemistry. A.

The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package

Wei Hu, Lei Xu, Shigang Li, 2019, Int. J. High Perform. Comput. Appl..

Metal-Free Boron Nitride Nanoribbon Catalysts for Electrochemical CO2 Reduction: Combining High Activity and Selectivity.

Wei Hu, Yi Luo, Jun Jiang, 2018, ACS applied materials & interfaces.

Machine Learning Protocol for Surface Enhanced Raman Spectroscopy.

Wei Hu, S. Mukamel, Yi Luo, 2019, The journal of physical chemistry letters.

Roles of Plasmonic Excitation and Protonation on Photoreactions of p-Aminobenzenethiol on Ag Nanoparticles

Wei Hu, Yi Luo, S. Duan, 2014 .

Two-Dimensional Giant Tunable Rashba Semiconductors with Two-Atom-Thick Buckled Honeycomb Structure.

Wei Hu, Jinlong Yang, Kai-Hsin Wu, 2020, Nano letters.

Highly-efficient heterojunction solar cells based on two-dimensional tellurene and transition metal dichalcogenides

Wei Hu, Jinlong Yang, Yunzhi Gao, 2019, Journal of Materials Chemistry A.

First-principles study of two-dimensional van der Waals heterojunctions

Wei Hu, Jinlong Yang, 2015, 1504.06275.

Tunable Schottky contacts in hybrid graphene–phosphorene nanocomposites

Wei Hu, Tian Wang, Jinlong Yang, 2014, 1411.1781.

A first-principles study of gas adsorption on germanene.

Wei Hu, Jinlong Yang, Zhenyu Li, 2014, Physical chemistry chemical physics : PCCP.

Water on silicene: A hydrogen bond-autocatalyzed physisorption–chemisorption–dissociation transition

Wei Hu, Jinlong Yang, Zhenyu Li, 2017, Nano Research.

Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells.

Wei Hu, Jinlong Yang, P. Gao, 2020, The journal of physical chemistry letters.

Mechanism Study of Molecular Deformation of 2,2',5',2"-tetramethylated p-terphenyl-4,4"-dithiol Trapped in Gold Junctions.

Wei Hu, Yi Luo, Guang-Ping Zhang, 2020, The journal of physical chemistry letters.

Quasi-Analytical Approach for Modeling of Surface-Enhanced Raman Scattering

Wei Hu, Yi Luo, Yong Ma, 2015 .

Control of highly anisotropic electrical conductance of tellurene by strain-engineering.

Wei Hu, Jinlong Yang, Huanhuan Ma, 2019, Nanoscale.

Tunable Rashba Spin Splitting in Two-Dimensional Polar Perovskites.

Wei Hu, Jinlong Yang, Kai-Hsin Wu, 2021, Journal of Physical Chemistry Letters.

Surface and size effects on the charge state of NV center in nanodiamonds

Wei Hu, Jinlong Yang, Zhenyu Li, 2013 .

Nondecaying long range effect of surface decoration on the charge state of NV center in diamond.

Wei Hu, Jinlong Yang, J. Hou, 2013, The Journal of chemical physics.

Realizing Effective Cubic-Scaling Coulomb Hole Plus Screened Exchange Approximation in Periodic Systems via Interpolative Separable Density Fitting with a Plane-Wave Basis Set.

Chao Yang, Wei Hu, Jie Liu, 2021, The journal of physical chemistry. A.

Tunable n-type and p-type doping of two-dimensional layered PdSe2via organic molecular adsorption.

Wei Hu, Jinlong Yang, Yunzhi Gao, 2020, Physical chemistry chemical physics : PCCP.

Theoretical modeling of surface and tip‐enhanced Raman spectroscopies

Wei Hu, Yi Luo, S. Duan, 2017 .

Interpolative Separable Density Fitting through Centroidal Voronoi Tessellation with Applications to Hybrid Functional Electronic Structure Calculations.

Wei Hu, Lin Lin, Kun Dong, 2017, Journal of chemical theory and computation.

N-doped defective carbon with trace Co for efficient rechargeable liquid electrolyte-/all-solid-state Zn-air batteries.

Wei Hu, Qichen Wang, Y. Lei, 2018, Science bulletin.

Identifying the structure of 4-chlorophenyl isocyanide adsorbed on Au(111) and Pt(111) surfaces by first-principles simulations of Raman spectra.

Wei Hu, Yi Luo, S. Duan, 2017, Physical chemistry chemical physics : PCCP.

Low-Rank Approximations Accelerated Plane-Wave Hybrid Functional Calculations with k-Point Sampling.

Wei Hu, Jinlong Yang, Xinming Qin, 2021, Journal of chemical theory and computation.

DGDFT: A massively parallel method for large scale density functional theory calculations.

Chao Yang, Wei Hu, Lin Lin, 2015, The Journal of chemical physics.

Electric Dipole Descriptor for Machine Learning Prediction of Catalyst Surface-Molecular Adsorbate Interactions.

Wei Hu, Yi Luo, Sheng Ye, 2020, Journal of the American Chemical Society.

Helium separation via porous silicene based ultimate membrane.

Wei Hu, Jinlong Yang, Xiaojun Wu, 2013, Nanoscale.

Two-dimensional Ca4N2 as a one-dimensional electride [Ca4N2]2+·2e- with ultrahigh conductance.

Wei Hu, Jie Liu, Zijing Ding, 2020, Nanoscale.

Molecular Design to Enhance the Thermal Stability of a Photo Switchable Molecular Junction Based on Dimethyldihydropyrene and Cyclophanediene Isomerization

Wei Hu, Yi Luo, Q. Fu, 2015 .

Remote-Triggered Domino-like Cyclodehydrogenation in Second-Layer Topological Graphene Nanoribbons.

Wei Hu, Bin Wang, Hongjian Du, 2023, Journal of the American Chemical Society.

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Chao Yang, Wei Hu, Lin Lin, 2012, J. Comput. Phys..

Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting

Chao Yang, Steven G. Louie, Wei Hu, 2018, ICCS.

Interpolative Separable Density Fitting for Accelerating Two-Electron Integrals: A Theoretical Perspective.

Wei Hu, Xinming Qin, Jinlong Yang, 2023, Journal of chemical theory and computation.

Adaptively Compressed Exchange Operator for Large-Scale Hybrid Density Functional Calculations with Applications to the Adsorption of Water on Silicene.

Chao Yang, Wei Hu, Lin Lin, 2017, Journal of chemical theory and computation.

High-Throughput Screening of Rattling-Induced Ultralow Lattice Thermal Conductivity in Semiconductors.

Wei Hu, Jinlong Yang, Jielan Li, 2022, Journal of the American Chemical Society.

Effects of interlayer coupling and electric fields on the electronic structures of graphene and MoS2 heterobilayers

Wei Hu, Jinlong Yang, Tian Wang, 2016 .

Tunable Schottky and Ohmic contacts in graphene and tellurene van der Waals heterostructures.

Wei Hu, Jinlong Yang, Xinming Qin, 2019, Physical chemistry chemical physics : PCCP.

Tunable Rashba spin splitting in Janus transition-metal dichalcogenide monolayers via charge doping

Wei Hu, Jinlong Yang, Kai-Hsin Wu, 2020, RSC advances.

Monitoring Reaction Paths Using Vibrational Spectroscopies: The Case of the Dehydrogenation of Propane toward Propylene on Pd-Doped Cu(111) Surface

Wei Hu, Xinrui Cao, 2018, Molecules.

Electronic Structure of Large-Scale Graphene Nanoflakes

Chao Yang, Wei Hu, Jinlong Yang, 2014, 1409.1211.

Highly Efficient Photocatalytic Water Splitting over Edge-Modified Phosphorene Nanoribbons.

Chao Yang, Lin Lin, Wei Hu, 2017, Journal of the American Chemical Society.

Edge-Modified Phosphorene Nanoflake Heterojunctions as Highly Efficient Solar Cells.

Chao Yang, Wei Hu, Jinlong Yang, 2016, Nano letters.

Phase regulation enabling dense polymer-based composite electrolytes for solid-state lithium metal batteries

Wei Hu, Yingying Lu, Zeyu Shen, 2023, Nature communications.

Intrinsic Electric Fields in Two-dimensional Materials Boost the Solar-to-Hydrogen Efficiency for Photocatalytic Water Splitting.

Wei Hu, Jinlong Yang, Cen-Feng Fu, 2018, Nano letters.

Enhanced Direct Exchange Interaction and Hybridization by Single-Atom Linkers for High Curie Temperature and Superior Visible-Light Harvesting in Cr3(CN3)2.

Wei Hu, Haidi Wang, Zhongjun Li, 2023, Nano letters (Print).

An Efficient Multi-GPU Implementation for Linear-Response Time-Dependent Density Functional Theory

Wei Hu, Junshi Chen, Shizhe Jiao, 2020, 2020 IEEE 22nd International Conference on High Performance Computing and Communications; IEEE 18th International Conference on Smart City; IEEE 6th International Conference on Data Science and Systems (HPCC/SmartCity/DSS).

Complex-Valued K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Large-Scale Hybrid Functional Enabled Ab Initio Molecular Dynamics Simulations within Plane Waves.

Wei Hu, Xinming Qin, Shizhe Jiao, 2022, The journal of physical chemistry. A.

DGDFT: A massively parallel method for large scale density functional theory calculations.

Chao Yang, Lin Lin, Wei Hu, 2015, The Journal of chemical physics.

2.5 Million-Atom Ab Initio Electronic-Structure Simulation of Complex Metallic Heterostructures with DGDFT

Wei Hu, Guangming Tan, Weile Jia, 2022, SC22: International Conference for High Performance Computing, Networking, Storage and Analysis.

An efficient implementation of analytical nuclear gradients for linear-response time-dependent density functional theory in the plane wave basis

Wei Hu, Jie Liu, Jinlong Yang, 2023, Electronic Structure.

Silicene as a highly sensitive molecule sensor for NH3, NO and NO2.

Wei Hu, Jinlong Yang, Xiaojun Wu, 2014, Physical chemistry chemical physics : PCCP.