.png){kind=icon}
返回
Direct orbital selection for projection-based embedding
.png){kind=icon}
PRE
AI
DOI：10.1063/1.5099007.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Projection-based embedding (PbE) has become increasingly popular in recent years due to its simplicity and robustness. It is a very promising method for highly accurate calculations of reaction barriers and reaction energies via embedding of a correlated wavefunction or sophisticated density functional theory (DFT) method for the reaction center into a more cost effective DFT description of the environment. PbE enables an arbitrary partitioning of the supersystem orbitals into subsystems. In most applications so far, the selection of orbitals for the active system was directly linked to the selection of active atoms. We propose an inexpensive approach that automatically selects orbitals as active that change during the reaction and that assigns all remaining orbitals to the environment. This approach is directly coupled to the reaction under investigation and does not rely on any specification of active atoms. We compare different variants of this approach for the selection of orbitals along the reaction path for embedding of Adamo and Barone's hybrid functional (known as PBE0) into Perdew, Burke, and Ernzerhof's exchange-correlation functional (PBE), a method dubbed as PBE0-in-PBE embedding, based on orbitalwise partial charges and the kinetic energy. The most successful comparison scheme is based on shellwise intrinsic atomic orbital charges. We show for a set of six reactions of different types that the corresponding errors in reaction energies and barriers converge quickly to zero with the extension of the active-orbital space.
Keyword:
MODEL POTENTIAL METHOD
AB-INITIO
NATURAL ORBITALS
DENSITY
ORTHOGONALITY
VALENCE
SET
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
引用论文
Self-assembly of five new organic–inorganic hybrids based on two new flexible tricationic templates基于两个新的柔性三阳离子模板的五个新的有机-无机杂化物的自组装
.png){kind=icon}
PREAI
分享收藏Effect of the Damping Function in Dispersion Corrected Density Functional Theory色散校正密度泛函理论中阻尼函数的影响
PREAI
分享收藏
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu94元素h-pu的密度泛函色散校正 (dft-d) 的一致且精确的从头算参数化
PREAI
分享收藏分享收藏分享收藏
查看更多内容