...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical review >Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry
【24h】

Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

机译：晶体氢化锂的体能和表面能学：量子蒙特卡罗和量子化学的基准

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

We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) and wave-function-based molecular quantum chemistry. To demonstrate the high accuracy of the QMC techniques, we present a detailed study of the energetics of the bulk LiH crystal, using both pseudopotential and all-electron approaches. We show that the equilibrium lattice parameter agrees with experiment to within 0.03%, which is around the experimental uncertainty, and the cohesive energy agrees to within around 10 meV/f.u. QMC in periodic slab geometry is used to compute the formation energy of the LiH (001) surface, and we show that the value can be accurately converged with respect to slab thickness and other technical parameters. The quantum chemistry calculations build on the recently developed hierarchical scheme for computing the correlation energy of a crystal to high precision. We show that the hierarchical scheme allows the accurate calculation of the surface formation energy, and we present results that are well converged with respect to basis set and with respect to the level of correlation treatment. The QMC and hierarchical results for the surface formation energy agree to within about 1%.
机译：我们展示了如何通过量子蒙特卡罗（QMC）和基于波函数的分子量子化学的互补技术来计算结晶氢化锂表面能的准确基准值。为了证明QMC技术的高精度，我们使用pseudo势和全电子方法对块状LiH晶体的能量学进行了详细研究。我们表明，平衡晶格参数与实验吻合在0.03％以内，这在实验不确定性附近，并且内聚能在10 meV / f.u以内。周期性平板几何中的QMC用于计算LiH（001）表面的形成能，并且我们证明该值可以相对于平板厚度和其他技术参数精确收敛。量子化学计算建立在最近开发的分层方案上，用于将晶体的相关能量计算到高精度。我们证明了分层方案可以精确计算表面形成能，并且我们给出的结果在基集和相关处理水平上都很好地收敛了。表面形成能的QMC和分层结果在大约1％之内。

著录项

  • 来源
    《Physical review》 |2010年第16期|p.165431.1-165431.10|共10页
  • 作者

    S. J. Binnie; S. J. Nolan; N. D. Drummond; D. Alfe; N. L. Allan; F. R. Manby; and M. J. Gillan;

  • 作者单位

    Thomas Young Centre, UCL, London WC1E6BT, United Kingdom,Department of Physics and Astronomy, UCL, London WC1E 6BT, United Kingdom,London Centre for Nanotechnology, UCL, London WC1H OAH, United Kingdom;

    Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 ITS, United Kingdom;

    Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 OHE, United Kingdom;

    Thomas Young Centre, UCL, London WC1E6BT, United Kingdom,Department of Physics and Astronomy, UCL, London WC1E 6BT, United Kingdom,London Centre for Nanotechnology, UCL, London WC1H OAH, United Kingdom,Department of Earth Sciences, UCL, London WC1E 6BT, United Kingdom;

    Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 ITS, United Kingdom;

    Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 ITS, United Kingdom;

    Thomas Young Centre, UCL, London WC1E6BT, United Kingdom,Department of Physics and Astronomy, UCL, London WC1E 6BT, United Kingdom,London Centre for Nanotechnology, UCL, London WC1H OAH, United Kingdom;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    surface thermodynamics; surface energies; total energy and cohesive energy calculations; density functional theory; local density approximation; gradient and other corrections;

    机译：表面热力学表面能总能量和内聚能计算;密度泛函理论;局部密度近似;渐变和其他校正;

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