scholarly journals Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx)

2017 ◽  
Vol 146 (21) ◽  
pp. 214114 ◽  
Author(s):  
Pablo Baudin ◽  
Kasper Kristensen
Keyword(s):  
Excitation Energy ◽  
Energy Calculations

Mean excitation energy calculations for the atoms Z ≤ 54

2018 ◽  
Vol 93 (3) ◽  
pp. 301-305 ◽  
Author(s):  
M. Çağatay Tufan ◽  
Zeynep Yüksel
Keyword(s):  
Excitation Energy ◽  
Energy Calculations ◽  
Mean Excitation Energy

Ionization potential and excitation energy calculations forBa+using the relativistic coupled-cluster method

2001 ◽  
Vol 64 (3) ◽  
Author(s):  
Geetha Gopakumar ◽  
Holger Merlitz ◽  
Sonjoy Majumder ◽  
Rajat K. Chaudhuri ◽  
B. P. Das ◽  
...  
Keyword(s):  
Excitation Energy ◽  
Ionization Potential ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Energy Calculations

State-Specific Embedding Potentials for Excitation-Energy Calculations

2013 ◽  
Vol 9 (5) ◽  
pp. 2355-2367 ◽  
Author(s):  
Csaba Daday ◽  
Carolin König ◽  
Omar Valsson ◽  
Johannes Neugebauer ◽  
Claudia Filippi
Keyword(s):  
Excitation Energy ◽  
Energy Calculations

The annealed (0001) α-alumina surface and its influence on thin-film growth

1995 ◽  
Vol 53 ◽  
pp. 336-337
Author(s):  
Michael W. Bench ◽  
Paul G. Kotula ◽  
C. Barry Carter
Keyword(s):  
Electron Microscopy ◽  
Surface Energy ◽  
Film Growth ◽  
Thin Film Growth ◽  
Energy Calculations ◽  
Transmission Electron ◽  
Reflection Electron Microscopy ◽  
Low Energy Electron ◽  
Surface Nature

The growth of semiconductors, superconductors, metals, and other insulators has been investigated using alumina substrates in a variety of orientations. The surface state of the alumina (for example surface reconstruction and step nature) can be expected to affect the growth nature and quality of the epilayers. As such, the surface nature has been studied using a number of techniques including low energy electron diffraction (LEED), reflection electron microscopy (REM), transmission electron microscopy (TEM), molecular dynamics computer simulations, and also by theoretical surface energy calculations. In the (0001) orientation, the bulk alumina lattice can be thought of as a layered structure with A1-A1-O stacking. This gives three possible terminations of the bulk alumina lattice, with theoretical surface energy calculations suggesting that termination should occur between the Al layers. Thus, the lattice often has been described as being made up of layers of (Al-O-Al) unit stacking sequences. There is a 180° rotation in the surface symmetry of successive layers and a total of six layers are required to form the alumina unit cell.

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