...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions
【24h】

A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions

机译：极端热力学条件下具有扩展基集和三体排斥氢的密度泛函紧结合模型

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 present a new DFTB-p3b density functional tight binding model for hydrogen at extremely high pressures and temperatures, which includes a polarizable basis set (p) and a three-body environmentally dependent repulsive potential (3b). We find that use of an extended basis set is necessary under dissociated liquid conditions to account for the substantial p-orbital character of the electronic states around the Fermi energy. The repulsive energy is determined through comparison to cold curve pressures computed from density functional theory (DFT) for the hexagonal close-packed solid, as well as pressures from thermally equilibrated DFT-MD simulations of the liquid phase. In particular, we observe improved agreement in our DFTB-p3b model with previous theoretical and experimental results for the shock Hugoniot of hydrogen up to 100 GPa and 25000 K, compared to a standard DFTB model using pairwise interactions and an s-orbital basis set, only. The DFTB-p3b approach discussed here provides a general method to extend the DFTB method for a wide variety of materials over a significantly larger range of thermodynamic conditions than previously possible.
机译：我们提出了在极高的压力和温度下氢的新的DFTB-p3b密度泛函紧密结合模型，其中包括可极化的基组（p）和三体与环境有关的排斥势（3b）。我们发现在解离的液体条件下使用扩展基集是必要的，以解决费米能量周围电子态的实质p轨道特征。通过与密度函数理论（DFT）计算出的六角密堆积固体的冷曲线压力以及液相的热平衡DFT-MD模拟得到的压力相比，可以确定排斥能。尤其是，与使用成对相互作用和s轨道基础集的标准DFTB模型相比，我们观察到在DFTB-p3b模型中氢与高达100 GPa和25000 K的氢冲击休格尼奥特理论具有更好的一致性，只要。本文讨论的DFTB-p3b方法提供了一种通用方法，可以在比以前更大的热力学条件下，将DFTB方法扩展到多种材料。

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