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科研机构
北京大学 [42]
内容类型
期刊论文 [39]
其他 [3]
发表日期
2017 [1]
2016 [7]
2014 [1]
2013 [3]
2012 [8]
2011 [2]
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专题:北京大学
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Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017
Cui, Zhi-Hao
;
Jiang, Hong
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浏览/下载:6/0
  |  
提交时间:2017/12/03
VISIBLE-LIGHT IRRADIATION
DENSITY-FUNCTIONAL THEORY
BODY PERTURBATION-THEORY
TANTALUM OXYNITRIDE
(OXY)NITRIDE PHOTOCATALYSTS
DERIVATIVE DISCONTINUITIES
NEUTRON-DIFFRACTION
ENERGY CALCULATIONS
OPTICAL-PROPERTIES
CRYSTAL-STRUCTURE
Compressional behavior of MgCr_2O_4 spinel from first-principles simulation
期刊论文
Science China. Earth Sciences, 2016
Zhang Yanyao
;
Liu Xi
;
Xiong Zhihua
;
Zhang Zhigang
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
MgCr_2O_4 spinel
Compressional behavior
GGA
LDA
Polyhedral compressibility
EARTHS UPPER-MANTLE
X-RAY-DIFFRACTION
AB-INITIO
OXYGEN GEOBAROMETER
CATION DISTRIBUTION
MINERAL INCLUSIONS
CHROMIAN SPINEL
PRESSURE
DIAMOND
TRANSITION
Exact two-component relativistic energy band theory and application
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016
Zhao, Rundong
;
Zhang, Yong
;
Xiao, Yunlong
;
Liu, Wenjian
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
PLANE-WAVE METHOD
DENSITY-FUNCTIONAL CALCULATIONS
GENERALIZED GRADIENT APPROXIMATION
POTENTIAL LCAO METHOD
ELECTRONIC-STRUCTURE
SILVER-HALIDES
CHEMISTRY
SOLIDS
MOLECULES
PRESSURES
The local projection in the density functional theory plus U approach: A critical assessment
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016
Wang, Yue-Chao
;
Chen, Ze-Hua
;
Jiang, Hong
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
STRONGLY CORRELATED SYSTEMS
NARROW ENERGY-BANDS
MEAN-FIELD THEORY
PLANE-WAVE BASIS
ELECTRONIC-STRUCTURE
LDA+U METHOD
SPECTRA
IMPLEMENTATION
INSULATORS
TRANSITION
First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016
Cui, Zhi-Hao
;
Wu, Feng
;
Jiang, Hong
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
DIELECTRIC-CONSTANT
PERTURBATION-THEORY
TRANSFORMATION
CRYSTAL
ENERGY
PHOTOCATALYSIS
POLYMORPHS
ENERGETICS
PRESSURE
EXCHANGE
Quantitative Interpretation of the Low-Bias Conductance of Au-Mesitylene-Au Molecular Junctions Formed from Mesitylene Monolayers
期刊论文
CHEMPHYSCHEM, 2016
Wang, Hao
;
Jiang, Zhuoling
;
Wang, Yongfeng
;
Sanvito, Stefano
;
Hou, Shimin
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  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
density functional theory
molecular junctions
molecule-substrate interaction
non-equilibrium green&apos
scanning tunneling microscopy
VACUUM LEVEL SHIFTS
METAL-SURFACES
ELECTRONIC TRANSPORT
SINGLE MOLECULES
DEVICES
1ST-PRINCIPLES
ADSORPTION
BENZENE
STATES
APPROXIMATION
s function
Dynamic properties of the energy loss of multi-MeV charged particles traveling in two-component warm dense plasmas
期刊论文
PHYSICAL REVIEW E, 2016
Fu, Zhen-Guo
;
Wang, Zhigang
;
Li, Meng-Lei
;
Li, Da-Fang
;
Kang, Wei
;
Zhang, Ping
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  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
RELAXATION-TIME APPROXIMATION
LINDHARD DIELECTRIC FUNCTION
STRONGLY COUPLED PLASMAS
STOPPING POWER
HEAVY-IONS
FUSION IMPLOSIONS
VELOCITY
SCATTERING
TARGETS
Accurate ionization potential of semiconductors from efficient density functional calculations
期刊论文
PHYSICAL REVIEW B, 2016
Ye, Lin-Hui
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/04
PLANE-WAVE METHOD
ELECTRONIC-STRUCTURE
THIN-FILMS
BAND-STRUCTURE
EXCHANGE
MOLECULES
SYSTEMS
CHARGE
Dynamical Correlations and Screened Exchange on the Experimental Bench: Spectral Properties of the Cobalt Pnictide BaCo2As2
期刊论文
物理评论快报, 2014
van Roekeghem, Ambroise
;
Ayral, Thomas
;
Tomczak, Jan M.
;
Casula, Michele
;
Xu, Nan
;
Ding, Hong
;
Ferrero, Michel
;
Parcollet, Olivier
;
Jiang, Hong
;
Biermann, Silke
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2015/11/13
MEAN-FIELD THEORY
ELECTRONIC-STRUCTURE
SYSTEMS
APPROXIMATION
SRVO3
GW
FHI-gap: A GW code based on the all-electron augmented plane wave method
期刊论文
计算机物理学通讯, 2013
Jiang, Hong
;
Gomez-Abal, Ricardo I.
;
Li, Xin-Zheng
;
Meisenbichler, Christian
;
Ambrosch-Draxl, Claudia
;
Scheffler, Matthias
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
Many-body perturbation theory
GW approach
LAPW method
Quasi-particles
BRILLOUIN-ZONE INTEGRATIONS
DENSITY-FUNCTIONAL THEORY
SPACE-TIME METHOD
LATTICE SUMS
LDA+U METHOD
SELF-ENERGY
EXCHANGE
SEMICONDUCTORS
SYSTEMS
SOLIDS
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