scholarly journals Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA π-stacks

2009 ◽  
Vol 131 (11) ◽  
pp. 114113 ◽  
Author(s):  
Agostino Migliore
Keyword(s):  
Charge Transfer ◽  
Excitation Energies ◽  
Hole Transfer

scholarly journals A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods

2020 ◽  
Author(s):  
Balázs Kozma ◽  
Attila Tajti ◽  
Baptiste Demoulin ◽  
Róbert Izsák ◽  
Marcel Nooijen ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excitation Energy ◽  
Systematic Investigation ◽  
Coupled Cluster ◽  
Excitation Energies ◽  
Chemical Methods ◽  
Valence States ◽  
Quantum Chemical Methods ◽  
Material Physics ◽  
Cluster Methods

There are numerous publications on benchmarking quantum chemistry methods for excited states. These studies rarely include Charge Transfer (CT) states although many interesting phenomena in e.g. biochemistry and material physics involve transfer of electron between fragments of the system. Therefore, it is timely to test the accuracy of quantum chemical methods for CT states, as well. In this study we first suggest a set benchmark systems consisting of dimers having low-energy CT states. On this set, the excitation energy has been calculated with coupled cluster methods including triple excitations (CC3, CCSDT-3, CCSD(T)(a)* ), as well as with methods including full or approximate doubles (CCSD, STEOM-CCSD, CC2, ADC(2), EOM-CCSD(2)). The results show that the popular CC2 and ADC(2) methods are much more inaccurate for CT states than for valence states. On the other hand, CCSD seems to have similar systematic overestimation of the excitation energies for both valence and CT states. Concerning triples methods, the new CCSD(T)(a)* method including non-iterative triple excitations preforms very well for all type of states, delivering essentially CCSDT quality results.<br>

NiO nanowires as hole-transfer layer for drastic enhancement of CdSe-sensitized photocathodes

2019 ◽  
Vol 43 (10) ◽  
pp. 4075-4081
Author(s):  
Shuang Zhao ◽  
Yuming Dong ◽  
Guangli Wang ◽  
Pingping Jiang ◽  
Yuxia Zhang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Transfer Rate ◽  
Capture Efficiency ◽  
Transfer Layer ◽  
Hole Transfer ◽  
Charge Transfer Rate ◽  
Light Capture

Grass-like NiO nanowires as a hole-transfer layer to improve light capture efficiency and charge transfer rate for a CdSe-sensitized photocathode.

First principle investigations to enhance the charge transfer properties by bridge elongation

2014 ◽  
Vol 13 (02) ◽  
pp. 1450013 ◽  
Author(s):  
Ahmad Irfan
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Electron Injection ◽  
Dienoic Acid ◽  
Electronic Coupling ◽  
Coupling Constant ◽  
Excitation Energies ◽  
Parent Molecule ◽  
Designed Materials ◽  
Transfer Properties

The ground-state geometries of 2-cyano-5-(4-(phenyl(4-vinylphenyl)amino)phenyl) penta-2,4-dienoic acid (TC4) derivatives have been optimized by using density functional theory (DFT) at B3LYP/6-31G** level of theory. The effect of bridge has been investigated on the electronic and charge transfer properties. The distortion between triphenylamine unit and acceptor moieties revealed there would be recombination barrier. The excitation energies have been computed by time dependent DFT at PCM-CAM-B3LYP/6-31G** and PCM-LC-BLYP/6-31G** level of theories. The absorption spectrum of TC4 computed at PCM-CAM-B3LYP/6-31G** level of theory is in good agreement with the experimental evidence while PCM-LC-BLYP/6-31G** level of theory underestimate it. The electron injection, electronic coupling constant and light harvesting efficiency (LHE) improved by elongating the bridge. The superior electron injection, electronic coupling constant, LHE, LUMO lying above the conduction band of TiO 2 and HOMO below the redox couple compared to parent molecule revealed that new designed materials would be efficient photosensitizers.

Efficient Calculation of Charge-Transfer Matrix Elements for Hole Transfer in DNA

2008 ◽  
Vol 112 (26) ◽  
pp. 7937-7947 ◽  
Author(s):  
Tomáš Kubař ◽  
P. Benjamin Woiczikowski ◽  
Gianaurelio Cuniberti ◽  
Marcus Elstner
Keyword(s):  
Charge Transfer ◽  
Transfer Matrix ◽  
Matrix Elements ◽  
Hole Transfer ◽  
Efficient Calculation
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