搜索结果: 1-7 共查到“知识库 泛函分析”相关记录7条 . 查询时间(2.214 秒)
In this paper, we investigate the energy minimization model arising in the ensemble Kohn–Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing...
In this paper, we investigate the new two-Lévy-index fractional nonlinear Schr？dinger (FNLS) equations with optical lattices, where two fractional derivative terms are introduced to control the diffra...
Based on the numerical method proposed in Hu et al. (2018) [22] for Kohn-Sham equation, further improvement on the efficiency is obtained in this paper by i). designing a numerical method with the str...
密度泛函理论全电子计算的免正交化可并行算法框架
密度泛函理论 全电子计算 免正交化 可并行算法框架
2023/1/5
All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, b...
The main difficulty in studying numerical method for stochastic evolution equations (SEEs) lies in the treatment of the time discretization (J. Printems. [ESAIM Math. Model. Numer. Anal. (2001)]). Alt...
密度泛函理论全电子计算的免正交化可并行算法框架（刘歆、高斌）
密度泛函理论 全电子计算 免正交化 可并行算法框架
2023/2/22
All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, b...