Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations

2014 ◽  
Vol 10 (3) ◽  
pp. 1272-1282 ◽  
Author(s):  
Haibo Ma ◽  
Ting Qin ◽  
Alessandro Troisi
Keyword(s):  
Excited States ◽  
First Principles ◽  
Large Scale ◽  
First Principles Calculations ◽  
Electronic Excited States

scholarly journals First-principles Green's Function Study on Electronic Excited States of Molecules

2006 ◽  
Vol 29 ◽  
pp. 39-44 ◽  
Author(s):  
Kaoru Ohno ◽  
Soh Ishii ◽  
Yoshifumi Noguchi
Keyword(s):  
Green’S Function ◽  
Excited States ◽  
Green's Function ◽  
First Principles ◽  
Electronic Excited States ◽  
Function Study

Large-scale first-principles calculations of Fe-doped SrTiO3

2003 ◽  
Author(s):  
S. V. Piskunov ◽  
R. A. Evarestov ◽  
Eugene A. Kotomin ◽  
R. I. Eglitis ◽  
G. Borstel
Keyword(s):  
First Principles ◽  
Large Scale ◽  
First Principles Calculations

All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI

2007 ◽  
Vol 111 (39) ◽  
pp. 10002-10009 ◽  
Author(s):  
Evangelos Miliordos ◽  
Aristotle Papakondylis ◽  
Athanasios A. Tsekouras ◽  
Aristides Mavridis
Keyword(s):  
Excited States ◽  
First Principles ◽  
First Principles Calculations

Preparation, Structure, And Electronic Properties Of Amorphous Gaas By Tight-Binding Molecular Dynamics

1993 ◽  
Vol 321 ◽  
Author(s):  
C. Molteni ◽  
L. Colombo ◽  
L. Miglio
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Large Scale ◽  
Tight Binding ◽  
Computer Experiment ◽  
Dynamics Simulation ◽  
First Principles Calculations ◽  
Amorphous Network ◽  
Large Scale Simulations

ABSTRACTWe investigate the short-range structural properties of a-GaAs as obtained in a computer experiment based on a tight-binding molecular dynamics simulation. The amorphous configuration is obtained by quenching a liquid sample well equilibrated at T=1600 K. A detailed characterization of the topology and defect distribution of the amorphous network is presented and discussed. The electronic structure of our sample is calculated as well. Finally, we discuss the reliability and transferability of the present computational scheme for large-scale simulations of compound semiconductor materials by comparing our results to first-principles calculations.

Design of two-dimensional electron gas systems via polarization discontinuity from large-scale first-principles calculations

2018 ◽  
Vol 6 (25) ◽  
pp. 6680-6690 ◽  
Author(s):  
Jianli Cheng ◽  
Kesong Yang
Keyword(s):  
First Principles ◽  
Large Scale ◽  
Electron Gas ◽  
Perovskite Oxide ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
Efficient Approach ◽  
Dimensional Electron Gas

This work demonstrates an efficient approach to design perovskite-oxide-based two dimensional electron gas systems using large-scale first-principles calculations.

All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI.

ChemInform ◽  
2007 ◽  
Vol 38 (50) ◽  
Author(s):  
Evangelos Miliordos ◽  
Aristotle Papakondylis ◽  
Athanasios A. Tsekouras ◽  
Aristides Mavridis
Keyword(s):  
Excited States ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations

2021 ◽  
Vol 125 (6) ◽  
pp. 3631-3639
Author(s):  
Emil Edin ◽  
Andreas Blomqvist ◽  
Wei Luo ◽  
Rajeev Ahuja
Keyword(s):  
Force Field ◽  
First Principles ◽  
Large Scale ◽  
First Principles Calculations ◽  
Interface Parameters ◽  
Large Scale Screening
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