scholarly journals Thousand-atom ab initio calculations of excited states at organic/organic interfaces: toward first-principles investigations of charge photogeneration

2018 ◽  
Vol 20 (41) ◽  
pp. 26443-26452 ◽  
Author(s):  
Takatoshi Fujita ◽  
Md. Khorshed Alam ◽  
Takeo Hoshi
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
First Principles ◽  
Wave Functions ◽  
Interfacial Charge Transfer ◽  
Organic Interfaces ◽  
Interfacial Charge

Electron and hole wave functions of low-lying and hybridized interfacial charge-transfer states across the pentacene/C60 interface.

An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters

2016 ◽  
Vol 18 (5) ◽  
pp. 3545-3557 ◽  
Author(s):  
Léo Dontot ◽  
Nicolas Suaud ◽  
Mathias Rapacioli ◽  
Fernand Spiegelman
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Configuration Interaction ◽  
Density Functional ◽  
Tight Binding ◽  
Molecular Clusters ◽  
Molecular Cluster ◽  
Model Studies

We present an extension of the constrained density functional tight binding scheme combined with configuration interaction (DFTB-CI) to efficiently compute excited states of molecular cluster cations.

scholarly journals Interfacial charge-transfer Mott state in iridate–nickelate superlattices

2019 ◽  
Vol 116 (40) ◽  
pp. 19863-19868 ◽  
Author(s):  
Xiaoran Liu ◽  
Michele Kotiuga ◽  
Heung-Sik Kim ◽  
Alpha T. N’Diaye ◽  
Yongseong Choi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Degrees Of Freedom ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Experimental Characterization ◽  
Large Crystal ◽  
Interfacial Charge Transfer ◽  
Interfacial Charge

We investigate SrIrO3/LaNiO3 superlattices in which we observe a full electron transfer at the interface from Ir to Ni, triggering a massive structural and electronic reconstruction. Through experimental characterization and first-principles calculations, we determine that a large crystal field splitting from the distorted interfacial IrO6 octahedra surprisingly dominates over the spin–orbit coupling and together with the Hund’s coupling results in the high-spin (S = 1) configurations on both the Ir and Ni sites. This demonstrates the power of interfacial charge transfer in coupling lattice, charge, orbital, and spin degrees of freedom, opening fresh avenues of investigation of quantum states in oxide superlattices.

scholarly journals Ab initio Calculations on Excited Molecular Ions of Ethylene and Acetylene

1996 ◽  
Vol 49 (2) ◽  
pp. 247 ◽  
Author(s):  
Ernest R Davidson ◽  
Yan A Wang
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Molecular Ions ◽  
Wave Functions ◽  
Basis Sets

Ab initio calculations of the energy and wave functions for neutral molecules and excited molecular ions are used to interpret the EMS and PES spectra of acetylene and ethylene. The five satellite regions of acetylene are assigned to intensity borrowed from 2σg, 3σg and 2σu primary hole states by ion states with configurations (πu)−2 (δg)1, (πu)−2 (3σg)−1 (πg)2, and (πu)−1 (3σg)−1 (πg)1. The Dyson orbitals for the satellite regions of acetylene and ethylene are shown to differ from the Dyson orbitals of the primary holes. The importance of choosing basis sets appropriate to the excited states of the ion is illustrated.

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