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首页> 外文期刊>The Journal of Chemical Physics >Range-separated double-hybrid density-functional theory applied to periodic systems
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Range-separated double-hybrid density-functional theory applied to periodic systems

机译:区间分隔双混合密度泛函理论在周期系统中的应用

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摘要

Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order Moller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, molecular, ionic, and covalent crystals. The use of spin-component-scaled MP2 for the long-range part has been tested as well. The results show that the value of mu = 0.5 bohr(-1) for the range-separation parameter usually used for molecular systems is also a reasonable choice for solids. Overall, these range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVDZ. (C) 2015 AIP Publishing LLC.
机译:对于使用高斯型基函数和周期系统的周期性系统,已经实现了利用密度-函数近似进行短程电子-电子相互作用和采用二阶Moller-Plesset(MP2)扰动理论进行长程电子-电子相互作用的量子化学方法。本地相关框架。这些范围分隔的双重杂交的性能已在包括稀有气体,分子,离子和共价晶体在内的大量系统中进行了基准测试。自旋分量缩放的MP2在远程部件上的使用也已经过测试。结果表明,通常用于分子系统的范围分离参数的mu = 0.5 bohr(-1)值也是固体的合理选择。总体而言,使用中等大小的基础集(例如cc-pVDZ和aug-cc-pVDZ),这些范围分隔的双杂种为绑定能量提供了良好的准确性。 (C)2015 AIP Publishing LLC。

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