...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical review >Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems
【24h】

Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems

机译：基于平面波的多体波函数展开的收敛：从均匀的电子气到固态系统

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete-basis-set (CBS) limit in methods utilizing plane-wave wave-function expansions. Simple analytic and numerical results from second-order M0ller-Plesset theory (MP2) suggest a 1/M decay of the basis-set incompleteness error where M is the number of plane waves used in the calculation, allowing for straightforward extrapolation to the CBS limit. As we shall show, the choice of basis-set truncation when constructing many-electron wave functions is far from obvious, and here we propose several alternatives based on the momentum transfer vector, which greatly improve the rate of convergence. This is demonstrated for a variety of wave-function methods, from MP2 to coupled-cluster doubles theory and the random-phase approximation plus second-order screened exchange. Finite basis-set energies are presented for these methods and compared with exact benchmarks. A transformation can map the orbitals of a general solid state system onto the HEG plane-wave basis and thereby allow application of these methods to more realistic physical problems. We demonstrate this explicitly for solid and molecular lithium hydride.
机译：使用有限模拟单元均质电子气（HEG）作为模型，我们研究了利用平面波波函数展开的方法中相关能量收敛到完全基集（CBS）极限的情况。来自二阶M0ller-Plesset理论（MP2）的简单分析和数值结果表明，基集不完整误差的1 / M衰减，其中M是计算中使用的平面波数，可以直接外推到CBS极限。正如我们将要说明的那样，构造多电子波函数时对基集截断的选择远非显而易见，这里我们基于动量传递矢量提出了几种备选方案，这些方案大大提高了收敛速度。从MP2到耦合集群双打理论以及随机相位近似加二阶屏蔽交换，各种波函数方法都可以证明这一点。给出了这些方法的有限基组能量，并与精确基准进行了比较。变换可以将一般固态系统的轨道映射到HEG平面波的基础上，从而可以将这些方法应用于更实际的物理问题。我们为固体和分子氢化锂明确证明了这一点。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号