scholarly journals Improved Description of Charge Transfer Potential Energy Surfaces via Spin-Component Scaled CC2 and ADC(2) Methods

2020 ◽  
Author(s):  
Attila Tajti ◽  
Balázs Kozma ◽  
Péter Szalay
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Spin Component ◽  
Significant Extent ◽  
Energy Surfaces ◽  
Transfer Potential

<div>The performance of spin-component scaled variants of the popular CC2 and ADC(2) methods is evaluated for CT states, following benchmark strategies of earlier studies. The results show the capability of spin-component scaled approaches to reduce the large errors of their regular counterparts to a significant extent.</div>

scholarly journals Improved Description of Charge Transfer Potential Energy Surfaces via Spin-Component Scaled CC2 and ADC(2) Methods

2020 ◽  
Author(s):  
Attila Tajti ◽  
Balázs Kozma ◽  
Péter Szalay
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Spin Component ◽  
Significant Extent ◽  
Energy Surfaces ◽  
Transfer Potential

<div>The performance of spin-component scaled variants of the popular CC2 and ADC(2) methods is evaluated for CT states, following benchmark strategies of earlier studies. The results show the capability of spin-component scaled approaches to reduce the large errors of their regular counterparts to a significant extent.</div>

scholarly journals Improved Description of Charge Transfer Potential Energy Surfaces via Spin-Component Scaled CC2 and ADC(2) Methods

2020 ◽  
Author(s):  
Attila Tajti ◽  
Balázs Kozma ◽  
Péter Szalay
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Spin Component ◽  
Significant Extent ◽  
Energy Surfaces ◽  
Transfer Potential

<div>The performance of spin-component scaled variants of the popular CC2 and ADC(2) methods is evaluated for CT states, following benchmark strategies of earlier studies. The results show the capability of spin-component scaled approaches to reduce the large errors of their regular counterparts to a significant extent.</div>

Probing the Charge-Transfer Potential Energy Surfaces by the Photodissociation of [Ar–N2]+

2021 ◽  
pp. 4012-4017
Author(s):  
Zefeng Hua ◽  
Yunxiao Zhao ◽  
Gaoming Hu ◽  
Shaowen Feng ◽  
Qiang Zhang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surfaces ◽  
Transfer Potential

scholarly journals DFT Study on Adsorption of Acetone and Toluene on Silicene

2020 ◽  
Vol 36 (1) ◽  
Author(s):  
Pham Trong Lam ◽  
Ta Thi Luong ◽  
Vo Van On ◽  
An Dinh Van
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adsorption Mechanism ◽  
Simulation Method ◽  
Dft Study ◽  
Gap Opening ◽  
Energy Surfaces ◽  
And Diffusion

In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFT-based Nanoscope tool for determination of the most stable configurations and diffusion possibilities. The charge transfer in order of 0.2 – 0.3 electrons and the tunneling gap opening of 18 – 23 meV due to acetone and toluene, respectively, suggest that silicene is considerably sensitive with these VOCs and can be used as the material in the fabrication of reusable VOC sensors.

scholarly journals Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

2019 ◽  
Author(s):  
Attila Tajti ◽  
Levente Tulipan ◽  
Péter Szalay
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Canonical Form ◽  
Potential Energy Surfaces ◽  
Second Order ◽  
Spin Component ◽  
Excitation Energies ◽  
Order Algebraic ◽  
Energy Surfaces

In a recent paper of this Journal (Tajti and Szalay, JCTC 2019, 15, 5523) we have shown that failures of the CC2 method to describe Rydberg excited states, as well as potential energy surfaces of certain valence excited states can be cured by spin-component scaled (SCS) versions SCS-CC2 and SOS-CC2 by a large extent. In this paper, the related and popular Second Order Algebraic Diagrammatic Construction (ADC(2)) method and its SCS variants are inspected with the previously established methodology. The results reflect the similarity of the CC2 and ADC(2) models, showing identical problems in the case of the canonical form and the same improvement when spin-component-scaling is applied.

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