.png){kind=icon}
返回
GRADIENT TYPE OPTIMIZATION METHODS FOR ELECTRONIC STRUCTURE CALCULATIONS
.png){kind=icon}
OA
AI
DOI：10.1137/130932934.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or a direct minimization problem. The most widely used approach for solving the former is the so-called self-consistent field (SCF) iteration. A common observation is that the convergence of SCF is not clear theoretically, while approaches with convergence guarantees for solving the latter are often not competitive with SCF numerically. In this paper, we study gradient type methods for solving the direct minimization problem by constructing new iterations along the gradient on the Stiefel manifold. Global convergence rate (i.e., convergence to a stationary point from any initial solution) as well as local convergence rate can be obtained from the standard theory for gradient methods on manifold directly. A major computational advantage is that the computation of linear eigenvalue problems is no longer needed. The main costs of our approaches arise from the assembling of the total energy functional and its gradient on the manifold and the projection onto the manifold. These tasks are cheaper than eigenvalue computation and are often more suitable for parallelization as long as the evaluation of the total energy functional and its partial derivative is efficient. Numerical results show that they can outperform SCF consistently on many practical large systems.
Keyword:
density functional model
electronic structure calculation
gradient type methods
nonlinear eigenvalue problem
total energy minimization
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
2.6
论文数:
5.1K
被引数:
1.8W
机构
引用论文
Numerical Study on Liquid-Return Characteristics in the Accumulator of the R290 Rotary Compressor.png)
Energies
OAAI
EnergiesIF0
OAAI分享收藏分享收藏Orbital-free kinetic-energy density functionals with a density-dependent kernel具有密度相关内核的无轨道动能密度泛函PHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
分享收藏Optimum Unit Sizing of Stand-Alone PV-WT-Battery Hybrid System Components Using Jaya使用Jaya的独立pv-wt-电池混合系统组件的最佳单位尺寸
PREAI
分享收藏
查看更多内容