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Full configuration interaction perspective on the homogeneous electron gas

机译：均相电子气的完整构型相互作用透视

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摘要

Highly accurate results for the homogeneous electron gas (HEG) have only been achieved to date within a diffusion Monte Carlo (DMC) framework. Here, we introduce a recently developed stochastic technique, full configuration interaction quantum Monte Carlo (FCIQMC), which samples the exact wave function expanded in plane-wave Slater determinants. Despite the introduction of a basis-set incompleteness error, we obtain a finite-basis energy, which is significantly and variationally lower than any previously published work for the 54-electron HEG at r_s = 0.5 a.u., in a Hilbert space of 10~(108) Slater determinants. At this value of r_s, as well as of 1.0 a.u., we remove the remaining basis-set incompleteness error by extrapolation, yielding results comparable to state-of-the-art DMC backfiow energies. In doing so, we demonstrate that it is possible to yield highly accurate results with the FCIQMC method in periodic systems.
机译：迄今为止，仅在扩散蒙特卡洛（DMC）框架内获得了均质电子气（HEG）的高精度结果。在这里，我们介绍了一种最新开发的随机技术，即全配置相互作用量子蒙特卡洛（FCIQMC），它采样了在平面波Slater行列式中扩展的精确波函数。尽管引入了基集不完全误差，我们还是获得了一个有限基能量，该能量显着且变化地低于任何先前发表的关于54电子HEG在r_s = 0.5 au，希尔伯特空间为10〜（ 108）斯莱特行列式。在这个r_s值和1.0 a.u.的值下，我们通过外推法消除了剩余的基集不完全性误差，产生的结果可与最新的DMC反流能量相媲美。通过这样做，我们证明了使用FCIQMC方法在周期性系统中可以产生高度准确的结果。

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  • 来源
    《Physical review》 |2012年第8期|p.081103.1-081103.4|共4页
  • 作者

    James J. Shepherd; George Booth; Andreas Griineis; Ali Alavi;

  • 作者单位

    University of Cambridge, Chemistry Department, Lensfield Road, Cambridge CB2 1EW, United Kingdom;

    University of Cambridge, Chemistry Department, Lensfield Road, Cambridge CB2 1EW, United Kingdom;

    University of Cambridge, Chemistry Department, Lensfield Road, Cambridge CB2 1EW, United Kingdom;

    University of Cambridge, Chemistry Department, Lensfield Road, Cambridge CB2 1EW, United Kingdom;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    electron gas, fermi gas; methods of electronic structure calculations;

    机译：电子气;费米气电子结构计算方法;

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