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  1. “超软赝势（ultrasoft pseudopotential）”最原始文章

  2. 学习vasp必备资料。 vasp的主要技术就是利用了超软赝势的概念和方法。这一篇文献是引入超软赝势的最原始文献。

  3. 所属分类：C#

    • 发布日期：2009-07-28
    • 文件大小：609280
    • 提供者：mazuju028

  1. Quantum Espresso 6.4.1 for linux

  2. Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. Quantum-esprsso（第一性原理密度

  3. 所属分类：其它

    • 发布日期：2019-08-02
    • 文件大小：83886080
    • 提供者：guaguadie

  1. Structures and absorption optical spectra of silicon cluster Si9 via first-principles calculations

  2. Structures and absorption optical spectra of silicon cluster Si9 via first-principles calculations，李哲，陈向荣，Using a finite-difference pseudopotential density-functional theory in real space and Langevin molecular dynamics annealing technique, we perfor

  3. 所属分类：其它

    • 发布日期：2020-03-10
    • 文件大小：282624
    • 提供者：weixin_38546459

  1. A first-principles study of the structural properties of jadeite at high pressure

  2. 高压下硬玉结构性质的第一性原理研究，樊孝玉，吴秀玲，The structural properties of jadeite are investigated using plane-wave pseudopotential density functional theory method. As a function of pressure, the monoclinic cell parameters w

  3. 所属分类：其它

    • 发布日期：2020-03-03
    • 文件大小：718848
    • 提供者：weixin_38643407

  1. Comparative Research on Cs Activation Mechanism for Al0.5Ga0.5As (001) and Al0.25Ga0.75N (0001) Surface

  2. To investigate and distinguish the difference of Cs activation mechanism on Al0.5Ga0.5As (001) and Al0.25Ga0.75N (0001) surface, plane wave with an ultrasoft pseudopotential method based on the first-principle density functional theory is used. Surfa

  3. 所属分类：其它

    • 发布日期：2021-02-11
    • 文件大小：1048576
    • 提供者：weixin_38703669

  1. Photoemission properties of GaAs (100) \beta 2(2 \times 4) and GaAs (100) (4 \times 2) reconstruction phases

  2. Using the first-principles plane-wave pseudopotential method, based on the density function theory, the electron structure and optical properties of GaAs (100) \beta 2(2 \times 4) and GaAs (100) (4 \times 2) reconstructions are calculated. The format

  3. 所属分类：其它

    • 发布日期：2021-02-08
    • 文件大小：514048
    • 提供者：weixin_38660051

  1. Spectrum redshift effect of anatase TiO2 codoped with nitrogen and first transition elements

  2. The electronic and optical properties, including band structure, density of states (DOS), absorption rate, refractive index, and dielectric function, of anatase TiO2 codoped with N and first transition elements are investigated using the plane wave p

  3. 所属分类：其它

    • 发布日期：2021-02-05
    • 文件大小：1048576
    • 提供者：weixin_38515573

  1. First principle study of the influence of vacancy defects on optical properties of GaN

  2. We employ plane-wave with ultrasoft pseudopotential method to calculate and compare the total density of states and partial density of states of bulk-phase GaN, Ga0:9375N, and GaN0:9375 systems based on the first-principle density-functional theory (

  3. 所属分类：其它

    • 发布日期：2021-02-03
    • 文件大小：885760
    • 提供者：weixin_38750003