PyFLOSIC: OpenSource Implementation of the Fermi-Löwdin-Orbital Self-Interaction-Correction for use in PySCF

PyFLOSIC:费米洛夫丁轨道自相互作用校正的开源实现,用于 PySCF

基本信息

项目摘要

We provided the community with an open source implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method called PyFLOSIC. In addition, we established the connection between the Fermi-orbital descriptors (FODs), being the core of FLO-SIC, to common chemical bond theories. Further, we pointed out that SIC has the need for a tighter numerical parameter space (numerical quadrature and basis set) than the underlying density functionals. These findings are especially important for application of SIC ontop of modern (meta-) GGA-functionals. Further investigations are needed to understand the numerical demands of SIC. More importantly, the nearly forgotten Linnett double-quartet (LDQ) theory was revived in context of FLO-SIC. FODs based on LDQ may lead to improved single particel densities and offer a completely new research perspective to combine SIC with chemical bonding concepts.
我们为社区提供了一个Fermi-Löwdin轨道自相互作用校正(FLO-SIC)方法的开源实现,称为PyFLOSIC。此外,我们建立了费米轨道描述符(FOD),FLO-SIC的核心,常见的化学键理论之间的联系。此外,我们指出,SIC需要一个更紧密的数值参数空间(数值求积和基组)比底层的密度泛函。这些发现对于SIC在现代(Meta)GGA-泛函之上的应用尤其重要。需要进一步的调查,以了解SIC的数值需求。更重要的是,几乎被遗忘的林内特双四重态(LDQ)理论在FLO-SIC的背景下复活了。基于LDQ的FOD可以提高单粒子密度,并为联合收割机SIC与化学键概念的结合提供了一个全新的研究视角。

项目成果

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Professor Dr. Jens Kortus其他文献

Professor Dr. Jens Kortus的其他文献

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{{ truncateString('Professor Dr. Jens Kortus', 18)}}的其他基金

Rational tuning and thermodynamic characterization of Lithium silicides and lithium iron phosphate as electrode materials for lithium ion batteries - Calorimetric, kinetic and theoretical investigations of the relations between reactivity, morphology and
硅化锂和磷酸铁锂作为锂离子电池电极材料的合理调节和热力学表征 - 反应性、形态和性能之间关系的量热、动力学和理论研究
  • 批准号:
    180078959
  • 财政年份:
    2010
  • 资助金额:
    --
  • 项目类别:
    Priority Programmes
Electronic structure, transport, and collective effects in molecular layered systems
分子层状系统中的电子结构、输运和集体效应
  • 批准号:
    166260770
  • 财政年份:
    2010
  • 资助金额:
    --
  • 项目类别:
    Research Units
Limits and Performance of the calculation of magnetic anisotropy energy from first-principles DFT calculations
第一性原理 DFT 计算磁各向异性能量的限制和性能
  • 批准号:
    25248480
  • 财政年份:
    2006
  • 资助金额:
    --
  • 项目类别:
    Priority Programmes

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  • 批准号:
    85435
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    2016
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