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 ...
1) local density approximation 局域密度近似 1. First principles full-potential linearized augmented plane wave method withlocal density approximation(LDA)was applied to calculate the ground state properties of ReSi_ 1. 基于第一性原理全势线性缀加平面波方法和局域密度近似(LDA),对ReSi1。
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A new simple model within the local density approximation (LDA) is presented for the exchange potential in systems with an energy gap in their excitation spectrum. APW band structure calculations are performed for silicon and argon and the width of the fundamental gaps is evaluated, employing the...
The local density approximation (LDA) bandstructure and fermi-surface of YBa2Cu3O7 (Y123) 来自 Semantic Scholar 喜欢 0 阅读量: 75 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 ...
Qteish A.Self-Interaction-Corrected Local Density Approximation Pseudopotential Calculation of the Structureal Phase Transformations of ZnO and ZnS under High Pressure [J].J Phys:Condens Matter,2000,12:5639-5653.Qteish A. Self-interaction-corrected Local Density Approximation Pseudopotentia...
[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 ...
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 ...
We consider the title molecule and its positive ion and calculate the HOMO charge density for the neutral molecule and the potentials for the positive ion, using the Hartree-Fock (HF) and local density approximation (LDA). Both approximations suggest that the ground state of the neutral is ...
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 ...