LOCAL DENSITY APPROXIMATION (LDA) STUDY OF HIGH Tc SUPERCONDUCTORS: FIRST PRINCIPLES CALCULATIONS OF LATTICE STATICS, LATTICE DYNAMICS, AND NORMAL STATE TRANSPORT PROPERTIES OF La2CuO4 - ScienceDirectThe general potential linearized augmented plane wave (LAPW) method is used to determine the structural ...
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We explicitly build a generalized local-density approximation (GLDA)correlation functional based on one-dimensional (1D) uniform electron gases(UEGs). The fundamental parameters of the GLDA extemdash a generalization ofthe widely-known local-density approximation (LDA) used in density-functionaltheory ...
1.Using local density approximation(LDA)to density functional theory,we calculate the effect of pressure on crystal structure and the electron properties of LixTiS2(x=0,0.采用基于密度泛函理论的局域密度近似(LDA),计算了压力对LixTiS2(x=0,0。 2.The system energies and surface structures are compa...
Qteish A. Self-interaction-corrected Local Density Approximation Pseudopotential Calculations of the Structural Phase Transformations of ZnO and ZnS under High Pressure[J].Journal of Physics:Condensed Matter,2000,(26):5639-5653.doi:10.1088/0953-8984/12/26/311....
The local density approximation (LDA) bandstructure and fermi-surface of YBa2Cu3O7 (Y123) 来自 Semantic Scholar 喜欢 0 阅读量: 73 作者:CO Rodriguez,R Weht,NE Christensen 摘要: The bandstructure and Fermi surface (FS) of Y123 are presented. These calculations have been carried out to ...
We have fitted tight-binding parameters to local density approximation (LDA) results. Using a linear scaling tight-binding method we have been able to model sufficiently large unit cells to investigate the energetics of dimer row kinking, which provides strong evidence to support the identification ...
characterizing the Hamiltonian (kinetic energy t and interaction U), and the site occupation numbers (discretized density).This expression, obtained for a homogeneous infinite Hubbard model, is then used to construct a local-density approximation (LDA), which can be applied to inhomogeneous Hubbard ...
[translate] aOur calculations are performed using the density func-tional theory with the local density approximation (LDA)and ultrasoft pseudopotentials, 我们的演算使用密度功能理论执行与地方密度略计(LDA)和ultrasoft伪势, [translate] 英语翻译 日语翻译 韩语翻译 德语翻译 法语翻译 俄语翻译 阿拉伯语翻译 ...
density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together with analytic perturbative results from the high- and low-density ...