scholarly journals Modeling of the spectroscopy of core electrons with density functional theory

2021 ◽  
Author(s):  
Nicholas A. Besley
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Core Electrons

Calculation Of Positron Characteristics In Silicon Carbide

2000 ◽  
Vol 640 ◽  
Author(s):  
Bernardo Barbiellini ◽  
Jan Kuriplach ◽  
Wolfgang Anwand ◽  
Gerhard Brauer
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Silicon Carbide ◽  
Point Defect ◽  
First Principles ◽  
Crucial Role ◽  
Density Functional ◽  
Functional Theory ◽  
Defect Identification ◽  
Core Electrons

ABSTRACTPositron affinity calculations performed by a first-principles approach based on density functional theory reveal, contrary to many other semiconductors, that free positrons and positronium atoms can escape from SiC. It is found that the treatment of the electronpositron interaction plays a crucial role when calculating the annihilation characteristics. These characteristics originating from both valence and core electrons, combined with the corresponding measurements, yield a very useful tool for surface studies and point defect identification in the bulk. Calculations will be compared with available experimental data.

Time dependent density functional theory of core electrons excitations

2003 ◽  
Vol 373 (1-2) ◽  
pp. 115-123 ◽  
Author(s):  
M Stener ◽  
G Fronzoni ◽  
M de Simone
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Core Electrons ◽  
Dependent Density

Density functional theory study on the electron spectra of naphthalene and azulene vapours

2010 ◽  
Vol 88 (8) ◽  
pp. 787-796 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Excitation Energies ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Electron Spectra ◽  
Core Electrons

The ionization and excitation spectra of valence and core electrons of naphthalene and azulene in the gas phase are studied with density functional theory. The results are compared with available experimental data and previous calculations. New estimates are proposed for the ionization energies of both valence and core electrons and the calculated excitation energies are consistent with experiment.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-771 ◽  
Author(s):  
CHAD SEGURA ◽  
WALTER CHAPMAN ◽  
KESHAWA SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory
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