Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory

2015 ◽  
Vol 12 (1) ◽  
pp. 144-156 ◽  
Author(s):  
Prakash Verma ◽  
Wallace D. Derricotte ◽  
Francesco A. Evangelista
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Two Component ◽  
X Ray Absorption

scholarly journals Operando XANES from first-principles and its application to iridium oxide

2020 ◽  
Vol 22 (19) ◽  
pp. 10807-10818 ◽  
Author(s):  
Francesco Nattino ◽  
Nicola Marzari
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Applied Potential ◽  
Functional Theory ◽  
X Ray ◽  
Continuum Description ◽  
X Ray Absorption

Density-functional theory calculations augmented with a continuum description of the electrochemical environment are implemented to simulated X-ray absorption spectra as a function of the applied potential.

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.

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