A density-functional theory study on the chemisorption and STM images of Ag(100)/O surface (in Chinese). Acta Phys Sin, 2008, 57: 488-495 [陈文斌, 陶向明, 陈鑫, 等. Ag(100)表面氧吸附的密度泛函理论和 STM 图像研究. 物理 学报, 2008, 57: 488-495]...
To simulate the ground state charge density distribution of the 2H-phase of MoS2, a self-consistent analysis of the Density Functional Theory (DFT)39was performed using the Vienna Ab initio simulation (VASP)40,41package. The Perdew-Burke-Ernzerhof (PBE)42exchange-correlation functional, which come...
We propose a bottom-up approach, where a growth model is constructed from the results of density functional theory (DFT) calculations. The implications of such a model can be tested against the information from STM images. First, the stable surface reconstructions are reviewed. Under the most ...
Supplementary to \Melting Si: beyond density functional theory I. 基本设置 我们使用了两种PAW势来进行计算。对于SCAN和PBE计算,使用了标准的Si PAW势(命名为S1),而对于HSE06和RPA计算,使用了更精确的Si _{GW} PAW势(在补充材料中我们将简写为HSE)。所有计算的平面波能量截断值均设置为245 eV,默认精度(PREC...
Real-time time-dependent density-functional theory (RT-TDDFT) and linear response time-dependent density-functional theory (LR-TDDFT) are two important approaches to simulate electronic spectra. However, the basis sets used in such calculations are usually the ones designed mainly for electronic grou...
Density-functional perturbation theory for one-dimensional systems: implementationand relevance for phonons and electron-phonon interactionsNorma Rivano, 1 Nicola Marzari, 1,2 and Thibault Sohier 31 Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discoveryof ...
Semantic Scholar 掌桥科研 ufdcimages.uflib.ufl.edu (全网免费下载) core.ac.uk ufdc.ufl.edu 相似文献 参考文献Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond Density functional theory (DFT) results are mistrusted at ...
A chemist's guide to density functional theory Wiley-VCH; 2001 上传者:qixingbao时间:2011-02-23 DFT的matlab源代码-DFTfun_A_density_functional_theory_solver:用于演示目的的密度泛函理论的M DFT的matlab源代码DFTfun,密度泛函理论求解器 该代码曾经在CodePlex中上载,但是由于Microsoft关闭了CodePlex,因此该代码...
We calculate the long-wavelength static screening properties of both neutraland doped graphene in the framework of density-functional theory. We use aplane-wave approach with periodic images in the third dimension and truncatethe Coulomb interactions to eliminate spurious interlayer screening. Wecarefully...
The integral equation formalism of polarizable continuum model (IEF-PCM) was used to treat implicitly of the solvents at the same level of theory as in the gas phase61,62. In order to determine the mechanistic pathway of the radical scavenging process, thermochemical properties were used, by ...