scholarly journals Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?

2005 ◽  
Vol 7 (15) ◽  
pp. 2854 ◽  
Author(s):  
Matteo Cavalleri ◽  
Michael Odelius ◽  
Dennis Nordlund ◽  
Anders Nilsson ◽  
Lars G. M. Pettersson
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectrum ◽  
Density Functional ◽  
Core Hole ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Full Core ◽  
Theory X

scholarly journals Simulation of X-ray absorption spectra with orthogonality constrained density functional theory

2015 ◽  
Vol 17 (22) ◽  
pp. 14360-14374 ◽  
Author(s):  
Wallace D. Derricotte ◽  
Francesco A. Evangelista
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectrum ◽  
Absorption Spectra ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption

Orthogonality constrained density functional theory is used to predict the near-edge X-ray absorption spectrum of adenine and thymine.

Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe2IrSi alloy

2021 ◽  
Author(s):  
Lalrinkima ◽  
C. E. Ekuma ◽  
T. C. Chibueze ◽  
L. A. Fomin ◽  
I. V. Malikov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Full Heusler

The electronic, magnetic, structural, vibrational, and X-ray absorption spectroscopy of inverse full-Heusler Fe2IrSi alloy has been studied from density functional theory (DFT). The XA-phase with FM-configuration is the most stable one, structurally and thermodynamically.

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