搜索结果: 1-15 共查到“物理学 Ab-initio”相关记录18条 . 查询时间(0.21 秒)
Ab initio calculation of ideal strength and phonon instability of graphene in tension
strength phonon instability graphene
2012/8/8
Graphene-based sp2-carbon nanostructures such as carbon nanotubes and nanofibers can fail
near their ideal strengths due to their exceedingly small dimensions. We have calculated the
phonon spectra ...
Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen
Electronic transport coefficients ab initio simulations liquid hydrogen Plasma Physics
2012/5/17
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated ...
Hydrogen and deuterium in shock wave experiments, ab initio simulations and chemical picture modeling
Hydrogen and deuterium ab initio simulations chemical picture modeling Plasma Physics
2012/5/17
We present equation of state data of shock compressed hydrogen and deuterium. These have been calculated in the physical picture by using {\it ab initio} molecular dynamics simulations based on finite...
Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: an efficient ab initio approach
Li isotope fractionation equilibrium minerals aqueous
2011/8/11
Abstract: The mass-dependent equilibrium stable isotope fractionation between different materials is an important geochemical process. Here we present an efficient method to compute the isotope fracti...
Testing the density matrix expansion against ab initio calculations of trapped neutron drops
density matrix neutron drops
2011/7/20
Microscopic input to a universal nuclear energy density functional can be provided through the density matrix expansion (DME), which has recently been revived and improved.
Electronic Correlation effects in superconducting picene from ab-initio calculations
Electronic Correlation effects superconducting picene
2010/11/23
We show, by means of ab-initio calculations, that electron-electron correlations play an impor-
tant role in potassium-doped picene (Kx-picene), recently characterized as a superconductor with Tc = 1...
Ab-initio calculations for the beta-tin diamond transition in Silicon: comparing theories with experiments
Ab-initio calculations for the beta-tin diamond transition Silicon:
2010/11/19
We investigate the pressure-induced metal-insulator transition from diamond to β-tin in bulk Silicon,using quantum Monte Carlo (QMC) and density functional theory (DFT) approaches. We show
that it is...
Ab-initio study of the bandgap engineering of Al(1-x)Ga(x)N for optoelectronic applications
Ab-initio study of the bandgap engineering optoelectronic applications
2010/11/18
A theoretical study of Al1-xGaxN, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and non-linear behavior of th...
Ab initio prediction of ferrimagnetism, exchange interactions and Curie temperatures in Mn2TiZ Heusler compounds
initio prediction of ferrimagnetism Curie temperatures
2010/11/19
The Heusler compounds Mn2TiZ (Z = Al, Ga, In, Si, Ge, Sn, P, As,Sb) are of large interest due to their potential ferrimagnetic properties and high spin polarization. Here, we present calculations of t...
Towards Microscopic Ab Initio Calculations of Astrophysical S-Factors
Microscopic Ab Initio Calculations Astrophysical S-Factors
2011/1/6
Low energy capture cross sections are calculated within a microscopic many-body approach
using an effective Hamiltonian derived from the Argonne V18 potential. The dynamics is treated
within Fermion...
Ab-Initio Electronic Properties of Rutile TiO2
Ab-Initio Electronic Properties Rutile TiO2
2010/11/18
Self-consistent ab- initio electronic energy band structure of rutile TiO2 are reported within
the local density functional (LDF) formalism. Our first principle, non-relativistic and ground
state ca...
Ab Initio Local Density Approximation Description of the Electronic Properties of Zinc Blende Cadmium Sulfide (zb-CdS)
Electronic Properties Zinc Blende Cadmium Sulfide (zb-CdS)
2010/11/18
Self-consistent ab- initio electronic energy band structure of zinc blende CdS are reported
within the local density functional (LDF) formalism. Our first principle, non-relativistic and
ground stat...
Ab initio modeling of Bose-Einstein condensation in Pb2V3O9
initio modeling Bose-Einstein condensation in Pb2V3O9
2010/11/24
We apply density functional theory band structure calculations and quantum Monte Carlo sim-
ulations to investigate the Bose-Einstein condensation in the spin- 12 quantum magnet Pb2V3O9.
In contrast...
ab initio Study of Electronic Structure and Magnetic
Properties of a Novel Two-Dimensional Copper(II)-Radical Complex
[Cu(NTTmPy)2(N3)2]n
organic magnet electronic structure
2007/8/15
2004Vol.41No.1pp.119-122DOI:
ab initio Study of Electronic Structure and Magnetic
Properties of a Novel Two-Dimensional Copper(II)-Radical Complex
[Cu(NTTmPy)2(N3)2]n
YAO Kai-Lun,...
NLin=(n=8,10,12)簇分子电子结构性质的Ab Initio计算研究
2007/7/28
期刊信息
篇名
NLin=(n=8,10,12)簇分子电子结构性质的Ab Initio计算研究
语种
中文
撰写或编译
作者
韩聚广,范康年等
第一作者单位
刊物名称
化学物理学报
页面
1995,Vol.8,No.5
出版日期
1995年
月
日
文章标识(ISSN)
相关项目
原子簇化合物结构和催化机理的量子化学研究