...
  • 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 >Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
【24h】

Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

机译：准确有效的多体系统中非共价相互作用的量子化学计算：XSAPT系列方法

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 an overview of XSAPT, a family of quantum chemistry methods for noncovalent interactions. These methods combine an efficient, iterative, monomer-based approach to computing many-body polarization interactions with a two-body version of symmetry-adapted perturbation theory (SAPT). The result is an efficient method for computing accurate intermolecular interaction energies in large noncovalent assemblies such as molecular and ionic clusters, molecular crystals, clathrates, or proteinligand complexes. As in traditional SAPT, the XSAPT energy is decomposable into physically meaningful components. Dispersion interactions are problematic in traditional low-order SAPT, and two new approaches are introduced here in an attempt to improve this situation: (1) third-generation empirical atomatom dispersion potentials, and (2) an empirically scaled version of second-order SAPT dispersion. Comparison to high-level ab initio benchmarks for dimers, water clusters, halidewater clusters, a methane clathrate hydrate, and a DNA intercalation complex illustrate both the accuracy of XSAPT-based methods as well as their limitations. The computational cost of XSAPT scales as O(N-3)-O(N-5) with respect to monomer size, N, depending upon the particular version that is employed, but the accuracy is typically superior to alternative ab initio methods with similar scaling. Moreover, the monomer-based nature of XSAPT calculations makes them trivially parallelizable, such that wall times scale linearly with respect to the number of monomer units. XSAPT-based methods thus open the door to both qualitative and quantitative studies of noncovalent interactions in clusters, biomolecules, and condensed-phase systems.
机译：我们介绍XSAPT的概述，这是一种用于非共价相互作用的量子化学方法。这些方法结合了基于迭代的有效，基于单体的方法来计算多体极化相互作用，并采用了两体版本的对称自适应扰动理论（SAPT）。结果是一种有效的方法，可用于计算大型非共价装配体（例如分子和离子簇，分子晶体，包合物或蛋白配体络合物）中准确的分子间相互作用能。与传统的SAPT一样，XSAPT能量可分解为物理上有意义的组件。在传统的低阶SAPT中，色散相互作用是有问题的，这里引入了两种新方法来尝试改善这种情况：（1）第三代经验原子原子的色散势，以及（2）经验缩放的第二阶SAPT版本分散。与二聚体，水团簇，卤化物水团簇，甲烷笼形水合物和DNA嵌入复合物的高水平从头算基准进行比较，可以说明基于XSAPT的方法的准确性及其局限性。 XSAPT的计算成本相对于单体大小N缩放为O（N-3）-O（N-5），具体取决于所使用的特定版本，但其准确性通常优于具有类似方法的从头算方法缩放。此外，XSAPT计算的基于单体的性质使它们可以微不足道地并行化，从而使壁时间相对于单体单元的数量呈线性比例。因此，基于XSAPT的方法为定性和定量研究簇，生物分子和浓缩相系统中非共价相互作用打开了大门。

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